2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

C24H34N4O5S — CID 143648017

IUPAC2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCCCC(CC)N1CCc2c(c3cc(C(=O)N(C)CCCC(=O)N=O)ccc3n2S(C)(=O)=O)C1
InChIInChI=1S/C24H34N4O5S/c1-5-8-18(6-2)27-14-12-22-20(16-27)19-15-17(10-11-21(19)28(22)34(4,32)33)24(30)26(3)13-7-9-23(29)25-31/h10-11,15,18H,5-9,12-14,16H2,1-4H3
InChIKeyHHLDCQZRZIMBBQ-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.53
Rot. Bonds10

About 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (PubChem CID 143648017) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound Name2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
PubChem CID143648017
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCCCC(CC)N1CCc2c(c3cc(C(=O)N(C)CCCC(=O)N=O)ccc3n2S(C)(=O)=O)C1
InChIInChI=1S/C24H34N4O5S/c1-5-8-18(6-2)27-14-12-22-20(16-27)19-15-17(10-11-21(19)28(22)34(4,32)33)24(30)26(3)13-7-9-23(29)25-31/h10-11,15,18H,5-9,12-14,16H2,1-4H3
InChIKeyHHLDCQZRZIMBBQ-UHFFFAOYSA-N
XLogP3.53
TPSA109.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 143648015
4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid
CID 71120481
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
N-butyl-4-chloro-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 52539969
N-butyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51222796
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 161376951
N-butyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55547953
N-butyl-N-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973673
N-butyl-4-[butyl(methyl)sulfamoyl]-N-methylbenzamide
CID 109061421
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
N-[4-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]butyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 86971881
N-butyl-4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzamide
CID 109061427

Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (CID 143648017) is 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is CCCC(CC)N1CCc2c(c3cc(C(=O)N(C)CCCC(=O)N=O)ccc3n2S(C)(=O)=O)C1.
What is the InChIKey of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The InChIKey is HHLDCQZRZIMBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-5-8-18(6-2)27-14-12-22-20(16-27)19-15-17(10-11-21(19)28(22)34(4,32)33)24(30)26(3)13-7-9-23(29)25-31/h10-11,15,18H,5-9,12-14,16H2,1-4H3.
What are the key properties of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 143648017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).