7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene

C131H128FN23O10S3 — CID 159330555

About 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene

7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene (PubChem CID 159330555) has the molecular formula C131H128FN23O10S3 and a molecular weight of 2299.81 g/mol. Its IUPAC name is 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene.

Molecular Properties

• Compound Name: 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene
• PubChem CID: 159330555
• Molecular Formula: C131H128FN23O10S3
• Molecular Weight: 2299.81 g/mol
• Exact Mass: 2297.94
• IUPAC Name: 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene
• SMILES: C=C1N[C@H](C)CNc2c1sc1ccc3nc(-c4ccc(C)nc4)ccc3c21.CC1(CCN)CCC(=O)c2cc(-c3ccnc(-c4ccc5c(c4)OCO5)n3)[nH]c21.CN1CC2(CCC(=O)C3=C2CC2=C3CCc3cnc(-c4ccccc4F)cc32)C1.COc1ccc2sc3c(c2c1)NCC[C@@H](CN)NC3=O.C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Cc4nc(C(=O)NCCN(C)C)cs4)cc3c21.Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C26H21N5O.C25H23FN2O.C22H25N5O3S.C22H22N4O3.C22H20N4S.C14H17N3O2S/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18;1-28-13-25(14-28)9-8-23(29)24-16-7-6-15-12-27-22(17-4-2-3-5-21(17)26)11-18(15)19(16)10-20(24)25;1-12-10-24-22(30)20-19(12)14-8-13(4-5-15(14)26-20)17(28)9-18-25-16(11-31-18)21(29)23-6-7-27(2)3;1-22(7-8-23)6-4-17(27)14-11-16(25-20(14)22)15-5-9-24-21(26-15)13-2-3-18-19(10-13)29-12-28-18;1-12-4-5-15(11-23-12)17-7-6-16-18(26-17)8-9-19-20(16)21-22(27-19)14(3)25-13(2)10-24-21;1-19-9-2-3-11-10(6-9)12-13(20-11)14(18)17-8(7-15)4-5-16-12/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32);2-5,11-12H,6-10,13-14H2,1H3;4-5,8,11-12,26H,6-7,9-10H2,1-3H3,(H,23,29)(H,24,30);2-3,5,9-11,25H,4,6-8,12,23H2,1H3;4-9,11,13,24-25H,3,10H2,1-2H3;2-3,6,8,16H,4-5,7,15H2,1H3,(H,17,18)/t;;12-;;13-;8-/m..0.10/s1
• InChIKey: LEXNHSZNUCIRGU-YEQXCAOTSA-N
• XLogP: 21.75
• TPSA: 458.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.81
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene?

The IUPAC name of 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene (CID 159330555) is 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene.

What is the SMILES notation for 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene?

The canonical SMILES for 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene is C=C1N[C@H](C)CNc2c1sc1ccc3nc(-c4ccc(C)nc4)ccc3c21.CC1(CCN)CCC(=O)c2cc(-c3ccnc(-c4ccc5c(c4)OCO5)n3)[nH]c21.CN1CC2(CCC(=O)C3=C2CC2=C3CCc3cnc(-c4ccccc4F)cc32)C1.COc1ccc2sc3c(c2c1)NCC[C@@H](CN)NC3=O.C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Cc4nc(C(=O)NCCN(C)C)cs4)cc3c21.Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O.

What is the InChIKey of 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene?

The InChIKey is LEXNHSZNUCIRGU-YEQXCAOTSA-N. The full InChI is InChI=1S/C26H21N5O.C25H23FN2O.C22H25N5O3S.C22H22N4O3.C22H20N4S.C14H17N3O2S/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18;1-28-13-25(14-28)9-8-23(29)24-16-7-6-15-12-27-22(17-4-2-3-5-21(17)26)11-18(15)19(16)10-20(24)25;1-12-10-24-22(30)20-19(12)14-8-13(4-5-15(14)26-20)17(28)9-18-25-16(11-31-18)21(29)23-6-7-27(2)3;1-22(7-8-23)6-4-17(27)14-11-16(25-20(14)22)15-5-9-24-21(26-15)13-2-3-18-19(10-13)29-12-28-18;1-12-4-5-15(11-23-12)17-7-6-16-18(26-17)8-9-19-20(16)21-22(27-19)14(3)25-13(2)10-24-21;1-19-9-2-3-11-10(6-9)12-13(20-11)14(18)17-8(7-15)4-5-16-12/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32);2-5,11-12H,6-10,13-14H2,1H3;4-5,8,11-12,26H,6-7,9-10H2,1-3H3,(H,23,29)(H,24,30);2-3,5,9-11,25H,4,6-8,12,23H2,1H3;4-9,11,13,24-25H,3,10H2,1-2H3;2-3,6,8,16H,4-5,7,15H2,1H3,(H,17,18)/t;;12-;;13-;8-/m..0.10/s1.

What are the key properties of 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene?

7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene has a molecular weight of 2299.81 g/mol, XLogP of 21.75, 18 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-aminoethyl)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-7-methyl-5,6-dihydro-1H-indol-4-one;6-[3-amino-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;(4S)-4-(aminomethyl)-10-methoxy-2,3,4,5-tetrahydro-1H-[1]benzothiolo[3,2-b][1,5]diazocin-6-one;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;2-(2-fluorophenyl)-1'-methylspiro[6,8,9,11-tetrahydro-5H-indeno[2,1-f]isoquinoline-10,3'-azetidine]-7-one;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene is sourced from PubChem (CID 159330555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).