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

C31H33N7O3S — CID 156583301

IUPACN-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3
InChIKeyLCXGTBTWPLARED-UHFFFAOYSA-N
MW583.72 g/mol
LogP3.75
Rot. Bonds9

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

N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide (PubChem CID 156583301) has the molecular formula C31H33N7O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
PubChem CID156583301
Molecular FormulaC31H33N7O3S
Molecular Weight583.72 g/mol
Exact Mass583.24
IUPAC NameN-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3
InChIKeyLCXGTBTWPLARED-UHFFFAOYSA-N
XLogP3.75
TPSA122.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.72
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?
The IUPAC name of N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide (CID 156583301) is N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.
What is the InChIKey of N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?
The InChIKey is LCXGTBTWPLARED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3.
What are the key properties of N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?
N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide has a molecular weight of 583.72 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide is sourced from PubChem (CID 156583301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).