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

C24H33N3O3S — CID 11853590

IUPAC(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1
InChIInChI=1S/C24H33N3O3S/c1-17-9-12-25(13-10-17)24(28)18-7-8-22-20(15-18)21-16-26(19-5-3-4-6-19)14-11-23(21)27(22)31(2,29)30/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3
InChIKeyMPUHRMVUUZAIMH-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.62
Rot. Bonds3

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

(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 11853590) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID11853590
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1
InChIInChI=1S/C24H33N3O3S/c1-17-9-12-25(13-10-17)24(28)18-7-8-22-20(15-18)21-16-26(19-5-3-4-6-19)14-11-23(21)27(22)31(2,29)30/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3
InChIKeyMPUHRMVUUZAIMH-UHFFFAOYSA-N
XLogP3.62
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (CID 11853590) is (2-cyclopentyl-5-methylsulfonyl-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-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1.
What is the InChIKey of (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is MPUHRMVUUZAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-17-9-12-25(13-10-17)24(28)18-7-8-22-20(15-18)21-16-26(19-5-3-4-6-19)14-11-23(21)27(22)31(2,29)30/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3.
What are the key properties of (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 443.61 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 11853590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).