8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one

C33H33N7O5S2 — CID 68522734

IUPAC8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
SMILESCOc1cc2c(cc1Nc1nc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c3nc4ccsc4c(=O)n13)N(C(=O)CN(C)C)CC2(C)C
InChIInChI=1S/C33H33N7O5S2/c1-19-7-9-20(10-8-19)47(43,44)39-13-11-21-29(39)36-32(40-30(21)34-23-12-14-46-28(23)31(40)42)35-24-16-25-22(15-26(24)45-6)33(2,3)18-38(25)27(41)17-37(4)5/h7-16H,17-18H2,1-6H3,(H,35,36)
InChIKeyVJMGSPHWRBBPRQ-UHFFFAOYSA-N
MW671.81 g/mol
LogP4.74
Rot. Bonds7

About 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one

8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one (PubChem CID 68522734) has the molecular formula C33H33N7O5S2 and a molecular weight of 671.81 g/mol. Its IUPAC name is 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one.

Molecular Properties

Compound Name8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
PubChem CID68522734
Molecular FormulaC33H33N7O5S2
Molecular Weight671.81 g/mol
Exact Mass671.20
IUPAC Name8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
SMILESCOc1cc2c(cc1Nc1nc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c3nc4ccsc4c(=O)n13)N(C(=O)CN(C)C)CC2(C)C
InChIInChI=1S/C33H33N7O5S2/c1-19-7-9-20(10-8-19)47(43,44)39-13-11-21-29(39)36-32(40-30(21)34-23-12-14-46-28(23)31(40)42)35-24-16-25-22(15-26(24)45-6)33(2,3)18-38(25)27(41)17-37(4)5/h7-16H,17-18H2,1-6H3,(H,35,36)
InChIKeyVJMGSPHWRBBPRQ-UHFFFAOYSA-N
XLogP4.74
TPSA131.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one with MolForge

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Related Compounds

17-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-4,6-difluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
CID 67316666
17-[[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
CID 67317176
8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride
CID 68523885
3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 90985750
3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 90904199
N-[3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306236
8-chloro-13-methyl-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
CID 68523112
2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 138721256
[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286437
8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydrochloride
CID 68521709
8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydrochloride
CID 68523013
4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 86644193

Frequently Asked Questions

What is the IUPAC name of 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
The IUPAC name of 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one (CID 68522734) is 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one.
What is the SMILES notation for 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
The canonical SMILES for 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one is COc1cc2c(cc1Nc1nc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c3nc4ccsc4c(=O)n13)N(C(=O)CN(C)C)CC2(C)C.
What is the InChIKey of 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
The InChIKey is VJMGSPHWRBBPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O5S2/c1-19-7-9-20(10-8-19)47(43,44)39-13-11-21-29(39)36-32(40-30(21)34-23-12-14-46-28(23)31(40)42)35-24-16-25-22(15-26(24)45-6)33(2,3)18-38(25)27(41)17-37(4)5/h7-16H,17-18H2,1-6H3,(H,35,36).
What are the key properties of 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one has a molecular weight of 671.81 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[2-(dimethylamino)acetyl]-5-methoxy-3,3-dimethyl-2H-indol-6-yl]amino]-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one is sourced from PubChem (CID 68522734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).