6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

C27H24N4O3S2 — CID 67095838

IUPAC6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2cc(CNC(c3ccc[nH]3)S(=O)(=O)c3ccccc3)ccc2c1Sc1ccccc1
InChIInChI=1S/C27H24N4O3S2/c28-26(32)24-25(35-19-8-3-1-4-9-19)21-14-13-18(16-23(21)31-24)17-30-27(22-12-7-15-29-22)36(33,34)20-10-5-2-6-11-20/h1-16,27,29-31H,17H2,(H2,28,32)
InChIKeyAERATXDHBOKSRJ-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.01
Rot. Bonds9

About 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (PubChem CID 67095838) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
PubChem CID67095838
Molecular FormulaC27H24N4O3S2
Molecular Weight516.65 g/mol
Exact Mass516.13
IUPAC Name6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2cc(CNC(c3ccc[nH]3)S(=O)(=O)c3ccccc3)ccc2c1Sc1ccccc1
InChIInChI=1S/C27H24N4O3S2/c28-26(32)24-25(35-19-8-3-1-4-9-19)21-14-13-18(16-23(21)31-24)17-30-27(22-12-7-15-29-22)36(33,34)20-10-5-2-6-11-20/h1-16,27,29-31H,17H2,(H2,28,32)
InChIKeyAERATXDHBOKSRJ-UHFFFAOYSA-N
XLogP5.01
TPSA120.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The IUPAC name of 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (CID 67095838) is 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2cc(CNC(c3ccc[nH]3)S(=O)(=O)c3ccccc3)ccc2c1Sc1ccccc1.
What is the InChIKey of 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The InChIKey is AERATXDHBOKSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c28-26(32)24-25(35-19-8-3-1-4-9-19)21-14-13-18(16-23(21)31-24)17-30-27(22-12-7-15-29-22)36(33,34)20-10-5-2-6-11-20/h1-16,27,29-31H,17H2,(H2,28,32).
What are the key properties of 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is sourced from PubChem (CID 67095838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).