1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C58H57N11O8S2 — CID 158463127

IUPAC1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CN(C)C.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1
InChIInChI=1S/C30H32N6O4S.C28H25N5O4S/c1-19-6-9-23(10-7-19)41(38,39)36-28(13-25-29-20(14-31-30(25)36)15-32-34(29)4)26-18-35(17-21(37)16-33(2)3)27-11-8-22(40-5)12-24(26)27;1-17-4-7-21(8-5-17)38(34,35)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-20-16-37-20)25-9-6-19(36-3)10-22(24)25/h6-15,18,21,37H,16-17H2,1-5H3;4-13,15,20H,14,16H2,1-3H3
InChIKeyHFKSSGWQTIRDDR-UHFFFAOYSA-N
MW1100.30 g/mol
LogP8.52
Rot. Bonds14

About 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 158463127) has the molecular formula C58H57N11O8S2 and a molecular weight of 1100.30 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID158463127
Molecular FormulaC58H57N11O8S2
Molecular Weight1100.30 g/mol
Exact Mass1099.38
IUPAC Name1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CN(C)C.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1
InChIInChI=1S/C30H32N6O4S.C28H25N5O4S/c1-19-6-9-23(10-7-19)41(38,39)36-28(13-25-29-20(14-31-30(25)36)15-32-34(29)4)26-18-35(17-21(37)16-33(2)3)27-11-8-22(40-5)12-24(26)27;1-17-4-7-21(8-5-17)38(34,35)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-20-16-37-20)25-9-6-19(36-3)10-22(24)25/h6-15,18,21,37H,16-17H2,1-5H3;4-13,15,20H,14,16H2,1-3H3
InChIKeyHFKSSGWQTIRDDR-UHFFFAOYSA-N
XLogP8.52
TPSA203.88 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.30
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Related Compounds

(S)-1-(4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methoxyphenyl)piperazin-1-yl)propan-2-ol
CID 90030454
1-[4-[4-[3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 90030459
(S)-1-(4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-methoxyphenyl)piperazin-1-yl)propan-2-ol
CID 90031033
1-[4-[4-[3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 90031034
4-(morpholine-4-yl)-2-(5-methoxy-1-methyl-1H-indol-3-yl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 22477513
2-[5-Methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid
CID 58381978
1-methyl-3-(1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridin-7-yl)-1H-indol-5-ol
CID 58381984
7-(5-methoxy-1-(oxiran-2-ylmethyl)-1H-indol-3-yl)-1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridine
CID 58381994
7-(5-methoxy-1-methyl-1H-indazol-3-yl)-1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridine
CID 58382046
tert-butyl 5-methoxy-3-(1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridin-7-yl)-1H-indole-1-carboxylate
CID 58382058
1-(dimethylamino)-3-(5-methoxy-3-(1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridin-7-yl)-1H-indol-1-yl)propan-2-ol
CID 58382082
7-(5-methoxy-1H-indol-3-yl)-1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridine
CID 58382108

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 158463127) is 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CN(C)C.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1.
What is the InChIKey of 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is HFKSSGWQTIRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S.C28H25N5O4S/c1-19-6-9-23(10-7-19)41(38,39)36-28(13-25-29-20(14-31-30(25)36)15-32-34(29)4)26-18-35(17-21(37)16-33(2)3)27-11-8-22(40-5)12-24(26)27;1-17-4-7-21(8-5-17)38(34,35)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-20-16-37-20)25-9-6-19(36-3)10-22(24)25/h6-15,18,21,37H,16-17H2,1-5H3;4-13,15,20H,14,16H2,1-3H3.
What are the key properties of 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 1100.30 g/mol, XLogP of 8.52, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propan-2-ol;11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 158463127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).