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

C26H37N3O3S — CID 57394471

IUPAC(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C26H37N3O3S/c1-3-16-33(31,32)29-24-9-8-20(26(30)27-13-10-19(2)11-14-27)17-22(24)23-18-28(15-12-25(23)29)21-6-4-5-7-21/h8-9,17,19,21H,3-7,10-16,18H2,1-2H3
InChIKeyJLIPXPWKQFJTPO-UHFFFAOYSA-N
MW471.67 g/mol
LogP4.40
Rot. Bonds5

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

(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 57394471) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID57394471
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C26H37N3O3S/c1-3-16-33(31,32)29-24-9-8-20(26(30)27-13-10-19(2)11-14-27)17-22(24)23-18-28(15-12-25(23)29)21-6-4-5-7-21/h8-9,17,19,21H,3-7,10-16,18H2,1-2H3
InChIKeyJLIPXPWKQFJTPO-UHFFFAOYSA-N
XLogP4.40
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (CID 57394471) is (2-cyclopentyl-5-propylsulfonyl-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-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2.
What is the InChIKey of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is JLIPXPWKQFJTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-3-16-33(31,32)29-24-9-8-20(26(30)27-13-10-19(2)11-14-27)17-22(24)23-18-28(15-12-25(23)29)21-6-4-5-7-21/h8-9,17,19,21H,3-7,10-16,18H2,1-2H3.
What are the key properties of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 471.67 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 57394471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).