methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate

C31H37N3O5S — CID 59316016

IUPACmethyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C31H37N3O5S/c1-21-13-16-32(17-14-21)30(35)22-11-12-27-25(19-22)26-20-33(23-7-3-4-8-23)18-15-28(26)34(27)40(37,38)29-10-6-5-9-24(29)31(36)39-2/h5-6,9-12,19,21,23H,3-4,7-8,13-18,20H2,1-2H3
InChIKeyAGRYDQYCAUCWLY-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.84
Rot. Bonds5

About methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate

methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate (PubChem CID 59316016) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate
PubChem CID59316016
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Namemethyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C31H37N3O5S/c1-21-13-16-32(17-14-21)30(35)22-11-12-27-25(19-22)26-20-33(23-7-3-4-8-23)18-15-28(26)34(27)40(37,38)29-10-6-5-9-24(29)31(36)39-2/h5-6,9-12,19,21,23H,3-4,7-8,13-18,20H2,1-2H3
InChIKeyAGRYDQYCAUCWLY-UHFFFAOYSA-N
XLogP4.84
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate with MolForge

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Related Compounds

(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
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 57390959
2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68590668
N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
CID 59316006
[5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 11855947
[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 160751795
1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone
CID 11854100
[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296376
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethane
CID 143296321
(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 173179128
(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 59315901
[2-[(2R)-2-hydroxycyclopentyl]-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 59316053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate (CID 59316016) is methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2.
What is the InChIKey of methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate?
The InChIKey is AGRYDQYCAUCWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-21-13-16-32(17-14-21)30(35)22-11-12-27-25(19-22)26-20-33(23-7-3-4-8-23)18-15-28(26)34(27)40(37,38)29-10-6-5-9-24(29)31(36)39-2/h5-6,9-12,19,21,23H,3-4,7-8,13-18,20H2,1-2H3.
What are the key properties of methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate?
methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate has a molecular weight of 563.72 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate is sourced from PubChem (CID 59316016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).