1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine

C34H31F3N4O4S2 — CID 67147693

IUPAC1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
SMILESCOc1cc2c(-c3cc4c(C(NCc5ccc(SC(F)(F)F)cc5)S(=O)(=O)c5ccc(C)cc5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C34H31F3N4O4S2/c1-20-5-11-23(12-6-20)47(42,43)33(39-18-21-7-9-22(10-8-21)46-34(35,36)37)24-13-14-38-32-26(24)15-28(40-32)27-19-41(2)29-17-31(45-4)30(44-3)16-25(27)29/h5-17,19,33,39H,18H2,1-4H3,(H,38,40)
InChIKeyYTLXHFUOJOMNMW-UHFFFAOYSA-N
MW680.77 g/mol
LogP7.92
Rot. Bonds10

About 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine

1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine (PubChem CID 67147693) has the molecular formula C34H31F3N4O4S2 and a molecular weight of 680.77 g/mol. Its IUPAC name is 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
PubChem CID67147693
Molecular FormulaC34H31F3N4O4S2
Molecular Weight680.77 g/mol
Exact Mass680.17
IUPAC Name1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
SMILESCOc1cc2c(-c3cc4c(C(NCc5ccc(SC(F)(F)F)cc5)S(=O)(=O)c5ccc(C)cc5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C34H31F3N4O4S2/c1-20-5-11-23(12-6-20)47(42,43)33(39-18-21-7-9-22(10-8-21)46-34(35,36)37)24-13-14-38-32-26(24)15-28(40-32)27-19-41(2)29-17-31(45-4)30(44-3)16-25(27)29/h5-17,19,33,39H,18H2,1-4H3,(H,38,40)
InChIKeyYTLXHFUOJOMNMW-UHFFFAOYSA-N
XLogP7.92
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine (CID 67147693) is 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine is COc1cc2c(-c3cc4c(C(NCc5ccc(SC(F)(F)F)cc5)S(=O)(=O)c5ccc(C)cc5)ccnc4[nH]3)cn(C)c2cc1OC.
What is the InChIKey of 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
The InChIKey is YTLXHFUOJOMNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O4S2/c1-20-5-11-23(12-6-20)47(42,43)33(39-18-21-7-9-22(10-8-21)46-34(35,36)37)24-13-14-38-32-26(24)15-28(40-32)27-19-41(2)29-17-31(45-4)30(44-3)16-25(27)29/h5-17,19,33,39H,18H2,1-4H3,(H,38,40).
What are the key properties of 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine has a molecular weight of 680.77 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-(4-methylphenyl)sulfonyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine is sourced from PubChem (CID 67147693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).