6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one

C85H78N12O5 — CID 165098739

IUPAC6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one
SMILESCCc1cccc(NCc2cncc(-c3ccc4c(c3)NC(=O)C4)c2)c1.COc1ccc(NCc2cncc(-c3ccc4c(c3)NC(=O)C4)c2)cc1.N[C@@H](Cc1ccccc1)c1cncc(-c2ccc3c(c2)NC(=O)C3)c1.N[C@H](Cc1ccccc1)c1cncc(-c2ccc3c(c2)NC(=O)C3)c1
InChIInChI=1S/C22H21N3O.C21H19N3O2.2C21H19N3O/c1-2-15-4-3-5-20(9-15)24-13-16-8-19(14-23-12-16)17-6-7-18-11-22(26)25-21(18)10-17;1-26-19-6-4-18(5-7-19)23-12-14-8-17(13-22-11-14)15-2-3-16-10-21(25)24-20(16)9-15;2*22-19(8-14-4-2-1-3-5-14)18-9-17(12-23-13-18)15-6-7-16-11-21(25)24-20(16)10-15/h3-10,12,14,24H,2,11,13H2,1H3,(H,25,26);2-9,11,13,23H,10,12H2,1H3,(H,24,25);2*1-7,9-10,12-13,19H,8,11,22H2,(H,24,25)/t;;2*19-/m..10/s1
InChIKeyXYMLDRGWFBDNMB-JKICFVPCSA-N
MW1347.64 g/mol
LogP15.25
Rot. Bonds18

About 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one

6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one (PubChem CID 165098739) has the molecular formula C85H78N12O5 and a molecular weight of 1347.64 g/mol. Its IUPAC name is 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one
PubChem CID165098739
Molecular FormulaC85H78N12O5
Molecular Weight1347.64 g/mol
Exact Mass1346.62
IUPAC Name6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one
SMILESCCc1cccc(NCc2cncc(-c3ccc4c(c3)NC(=O)C4)c2)c1.COc1ccc(NCc2cncc(-c3ccc4c(c3)NC(=O)C4)c2)cc1.N[C@@H](Cc1ccccc1)c1cncc(-c2ccc3c(c2)NC(=O)C3)c1.N[C@H](Cc1ccccc1)c1cncc(-c2ccc3c(c2)NC(=O)C3)c1
InChIInChI=1S/C22H21N3O.C21H19N3O2.2C21H19N3O/c1-2-15-4-3-5-20(9-15)24-13-16-8-19(14-23-12-16)17-6-7-18-11-22(26)25-21(18)10-17;1-26-19-6-4-18(5-7-19)23-12-14-8-17(13-22-11-14)15-2-3-16-10-21(25)24-20(16)9-15;2*22-19(8-14-4-2-1-3-5-14)18-9-17(12-23-13-18)15-6-7-16-11-21(25)24-20(16)10-15/h3-10,12,14,24H,2,11,13H2,1H3,(H,25,26);2-9,11,13,23H,10,12H2,1H3,(H,24,25);2*1-7,9-10,12-13,19H,8,11,22H2,(H,24,25)/t;;2*19-/m..10/s1
InChIKeyXYMLDRGWFBDNMB-JKICFVPCSA-N
XLogP15.25
TPSA253.29 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.64
LogP ≤ 515.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

bis((2S)-N-(4-methylphenyl)-2-(5-methylspiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)propanamide);bis((2R)-N-(4-methylphenyl)-2-(5-methylspiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)propanamide)
CID 157813449
1-[1-[2-[2-Methoxy-5-(4-methylpiperazin-1-yl)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-(2-methoxy-5-piperazin-1-ylphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide
CID 158234753
1-[1-[2-(5-Acetamido-2-methoxyphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-(5-amino-2-methoxyphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-(2-methoxy-5-nitrophenyl)ethyl]piperidin-4-yl]indole-6-carboxamide;1-methoxy-4-nitro-2-prop-2-enylbenzene;4-nitro-2-prop-2-enylphenol
CID 158244620
1-[1-[2-(5-Amino-2-methoxyphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-[5-(dimethylamino)-2-methoxyphenyl]ethyl]piperidin-4-yl]indole-6-carboxamide
CID 158274825
1H-indol-6-yl-[4-(3-methylphenyl)piperidin-1-yl]methanone;(5-methoxy-1-methylindol-3-yl)-[4-[3-(methylamino)phenyl]piperidin-1-yl]methanone;[4-[3-(methylamino)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone
CID 159455721
1-ethyl-5-(5-fluoro-3-pyridinyl)-3H-indol-2-one;1-ethyl-5-pyridin-3-yl-3H-indol-2-one;5-(5-fluoro-3-pyridinyl)-1,3-dihydroindol-2-one;5-(5-fluoro-3-pyridinyl)-1-methyl-3H-indol-2-one;5-(5-methoxy-3-pyridinyl)-1,3-dihydroindol-2-one;1-methyl-5-pyridin-3-yl-3H-indol-2-one
CID 159570838
1-[1-[2-[5-(4-Acetylpiperazine-1-carbonyl)-2-methoxyphenyl]ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-[2-methoxy-5-[4-(2-methyl-3-phenylpropanoyl)piperazine-1-carbonyl]phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-[2-methoxy-5-(piperazine-1-carbonyl)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide
CID 159746182
1-[1-[2-(2-Methoxy-5-piperazin-1-ylphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-(2-methoxy-5-piperidin-1-ylphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide
CID 160836923
1-[1-[2-[2-Methoxy-6-(4-methylpiperazin-1-yl)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-(2-methoxy-6-piperazin-1-ylphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide
CID 161637952
1-[1-[2-[5-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl]ethyl]piperidin-4-yl]indole-6-carboxamide;1-[1-[2-(2-methoxy-5-piperazin-1-ylphenyl)ethyl]piperidin-4-yl]indole-6-carboxamide
CID 162067302
1,3-Bis[9-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]carbazol-4-yl]-1,3-bis(1-methylindol-3-yl)propan-2-one
CID 162718958
1,3-Bis[9-[1-[(6-methoxy-2-pyridinyl)methyl]piperidin-4-yl]carbazol-4-yl]-1,3-bis(1-methylindol-3-yl)propan-2-one
CID 162718960

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one (CID 165098739) is 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one is CCc1cccc(NCc2cncc(-c3ccc4c(c3)NC(=O)C4)c2)c1.COc1ccc(NCc2cncc(-c3ccc4c(c3)NC(=O)C4)c2)cc1.N[C@@H](Cc1ccccc1)c1cncc(-c2ccc3c(c2)NC(=O)C3)c1.N[C@H](Cc1ccccc1)c1cncc(-c2ccc3c(c2)NC(=O)C3)c1.
What is the InChIKey of 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one?
The InChIKey is XYMLDRGWFBDNMB-JKICFVPCSA-N. The full InChI is InChI=1S/C22H21N3O.C21H19N3O2.2C21H19N3O/c1-2-15-4-3-5-20(9-15)24-13-16-8-19(14-23-12-16)17-6-7-18-11-22(26)25-21(18)10-17;1-26-19-6-4-18(5-7-19)23-12-14-8-17(13-22-11-14)15-2-3-16-10-21(25)24-20(16)9-15;2*22-19(8-14-4-2-1-3-5-14)18-9-17(12-23-13-18)15-6-7-16-11-21(25)24-20(16)10-15/h3-10,12,14,24H,2,11,13H2,1H3,(H,25,26);2-9,11,13,23H,10,12H2,1H3,(H,24,25);2*1-7,9-10,12-13,19H,8,11,22H2,(H,24,25)/t;;2*19-/m..10/s1.
What are the key properties of 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one?
6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one has a molecular weight of 1347.64 g/mol, XLogP of 15.25, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(1R)-1-amino-2-phenylethyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(3-ethylanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one;6-[5-[(4-methoxyanilino)methyl]-3-pyridinyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 165098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).