tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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

C55H50N10O8S2 — CID 160680064

IUPACtert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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
SMILESCOc1ccc2[nH]cc(-c3cc4c5c(cnc4n3S(=O)(=O)c3ccc(C)cc3)cnn5C)c2c1.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C30H29N5O5S.C25H21N5O3S/c1-18-7-10-21(11-8-18)41(37,38)35-26(14-23-27-19(15-31-28(23)35)16-32-33(27)5)24-17-34(29(36)40-30(2,3)4)25-12-9-20(39-6)13-22(24)25;1-15-4-7-18(8-5-15)34(31,32)30-23(21-14-26-22-9-6-17(33-3)10-19(21)22)11-20-24-16(12-27-25(20)30)13-28-29(24)2/h7-17H,1-6H3;4-14,26H,1-3H3
InChIKeyROAGPODQKMAFBD-UHFFFAOYSA-N
MW1043.20 g/mol
LogP10.51
Rot. Bonds8

About tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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

tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 160680064) has the molecular formula C55H50N10O8S2 and a molecular weight of 1043.20 g/mol. Its IUPAC name is tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 Nametert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 CID160680064
Molecular FormulaC55H50N10O8S2
Molecular Weight1043.20 g/mol
Exact Mass1042.33
IUPAC Nametert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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
SMILESCOc1ccc2[nH]cc(-c3cc4c5c(cnc4n3S(=O)(=O)c3ccc(C)cc3)cnn5C)c2c1.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C30H29N5O5S.C25H21N5O3S/c1-18-7-10-21(11-8-18)41(37,38)35-26(14-23-27-19(15-31-28(23)35)16-32-33(27)5)24-17-34(29(36)40-30(2,3)4)25-12-9-20(39-6)13-22(24)25;1-15-4-7-18(8-5-15)34(31,32)30-23(21-14-26-22-9-6-17(33-3)10-19(21)22)11-20-24-16(12-27-25(20)30)13-28-29(24)2/h7-17H,1-6H3;4-14,26H,1-3H3
InChIKeyROAGPODQKMAFBD-UHFFFAOYSA-N
XLogP10.51
TPSA205.04 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.20
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-(3-(3,5-dimethyl-1-(3-(tri fluoromethoxy)benzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperazine-1-carboxylate
CID 118523950
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
CID 22477393
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
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
2-(5-methoxy-3-(1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridin-7-yl)-1H-indol-1-yl)-N,N-dimethylacetamide
CID 58382181
7-(1-(2-(tert-Butyldimethylsilylo xy)ethyl)-5-metho xy-1H-indol-3-yl)-1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridine
CID 58382240
4-(2-(1-methyl-3-(1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridin-7-yl)-1H-indol-5-yloxy)ethyl)morpholine
CID 58382296
2-(5-methoxy-3-(1-methyl-6-tosyl-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridin-7-yl)-1H-indol-1-yl)ethanol
CID 58382350
11-(5-Methoxy-1-prop-2-enylindol-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 58382397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 160680064) is tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 COc1ccc2[nH]cc(-c3cc4c5c(cnc4n3S(=O)(=O)c3ccc(C)cc3)cnn5C)c2c1.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 ROAGPODQKMAFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S.C25H21N5O3S/c1-18-7-10-21(11-8-18)41(37,38)35-26(14-23-27-19(15-31-28(23)35)16-32-33(27)5)24-17-34(29(36)40-30(2,3)4)25-12-9-20(39-6)13-22(24)25;1-15-4-7-18(8-5-15)34(31,32)30-23(21-14-26-22-9-6-17(33-3)10-19(21)22)11-20-24-16(12-27-25(20)30)13-28-29(24)2/h7-17H,1-6H3;4-14,26H,1-3H3.
What are the key properties of tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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?
tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 1043.20 g/mol, XLogP of 10.51, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]indole-1-carboxylate;11-(5-methoxy-1H-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 160680064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).