(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone

C25H35N3O3S — CID 11853844

IUPAC(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C25H35N3O3S/c1-3-32(30,31)28-23-9-8-19(25(29)26-13-10-18(2)11-14-26)16-21(23)22-17-27(15-12-24(22)28)20-6-4-5-7-20/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3
InChIKeyBZYPOSYJBZSSOY-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.01
Rot. Bonds4

About (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone

(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 11853844) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID11853844
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C25H35N3O3S/c1-3-32(30,31)28-23-9-8-19(25(29)26-13-10-18(2)11-14-26)16-21(23)22-17-27(15-12-24(22)28)20-6-4-5-7-20/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3
InChIKeyBZYPOSYJBZSSOY-UHFFFAOYSA-N
XLogP4.01
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Unii-4L8EG56vda
CID 24894028
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-di(propan-2-yl)-1H-indole-5-carboxamide
CID 44292977
(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 11854101
(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 11854359
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-bis(2-methylpropyl)-1H-indole-5-carboxamide
CID 10258643
(2-Cyclopentyl-4-(isopropylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 24779702
(2-Cyclopentyl-4-(ethylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 24901353
N-tert-butyl-2-(3,5-dimethylphenyl)-N-ethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide
CID 44292874
N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-5-(pyrrolidine-1-carbonyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-methanesulfonamide
CID 44292988
N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-5-(2,5-dimethyl-pyrrolidine-1-carbonyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-methanesulfonamide
CID 44293075
(2-Cyclopentyl-4-(methylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443379

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (CID 11853844) is (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2.
What is the InChIKey of (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is BZYPOSYJBZSSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-3-32(30,31)28-23-9-8-19(25(29)26-13-10-18(2)11-14-26)16-21(23)22-17-27(15-12-24(22)28)20-6-4-5-7-20/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3.
What are the key properties of (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 457.64 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 11853844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).