N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide

C34H39N7O3S — CID 177380906

IUPACN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C34H39N7O3S/c1-5-45(43,44)38-28-20-24(25-21-29(33(42)40(4)23-25)37-26-12-17-39(3)18-13-26)22-30-27(28)14-19-41(30)34(2,31-10-6-8-15-35-31)32-11-7-9-16-36-32/h6-11,14-16,19-23,26,37-38H,5,12-13,17-18H2,1-4H3
InChIKeyVJGROLHCHUSHQK-UHFFFAOYSA-N
MW625.80 g/mol
LogP4.88
Rot. Bonds9

About N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide

N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide (PubChem CID 177380906) has the molecular formula C34H39N7O3S and a molecular weight of 625.80 g/mol. Its IUPAC name is N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide
PubChem CID177380906
Molecular FormulaC34H39N7O3S
Molecular Weight625.80 g/mol
Exact Mass625.28
IUPAC NameN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C34H39N7O3S/c1-5-45(43,44)38-28-20-24(25-21-29(33(42)40(4)23-25)37-26-12-17-39(3)18-13-26)22-30-27(28)14-19-41(30)34(2,31-10-6-8-15-35-31)32-11-7-9-16-36-32/h6-11,14-16,19-23,26,37-38H,5,12-13,17-18H2,1-4H3
InChIKeyVJGROLHCHUSHQK-UHFFFAOYSA-N
XLogP4.88
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.80
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide (CID 177380906) is N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.
What is the InChIKey of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The InChIKey is VJGROLHCHUSHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3S/c1-5-45(43,44)38-28-20-24(25-21-29(33(42)40(4)23-25)37-26-12-17-39(3)18-13-26)22-30-27(28)14-19-41(30)34(2,31-10-6-8-15-35-31)32-11-7-9-16-36-32/h6-11,14-16,19-23,26,37-38H,5,12-13,17-18H2,1-4H3.
What are the key properties of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide has a molecular weight of 625.80 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide is sourced from PubChem (CID 177380906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).