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

C29H30N6O3S — CID 155925952

IUPACN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3
InChIKeyLWAOKJXRYBDGOH-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.41
Rot. Bonds8

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

N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide (PubChem CID 155925952) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide
PubChem CID155925952
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC NameN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3
InChIKeyLWAOKJXRYBDGOH-UHFFFAOYSA-N
XLogP4.41
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide (CID 155925952) is N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-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-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cc(NC)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-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The InChIKey is LWAOKJXRYBDGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3.
What are the key properties of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide?
N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide has a molecular weight of 542.67 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide is sourced from PubChem (CID 155925952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).