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

C26H35N3O — CID 11854359

IUPAC(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C26H35N3O/c1-3-13-29-24-9-8-20(26(30)27-14-10-19(2)11-15-27)17-22(24)23-18-28(16-12-25(23)29)21-6-4-5-7-21/h3,8-9,17,19,21H,1,4-7,10-16,18H2,2H3
InChIKeyIKGRGZBGVAOKOU-UHFFFAOYSA-N
MW405.59 g/mol
LogP5.00
Rot. Bonds4

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

(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 11854359) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is (2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID11854359
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C26H35N3O/c1-3-13-29-24-9-8-20(26(30)27-14-10-19(2)11-15-27)17-22(24)23-18-28(16-12-25(23)29)21-6-4-5-7-21/h3,8-9,17,19,21H,1,4-7,10-16,18H2,2H3
InChIKeyIKGRGZBGVAOKOU-UHFFFAOYSA-N
XLogP5.00
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (CID 11854359) is (2-cyclopentyl-5-prop-2-enyl-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-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2.
What is the InChIKey of (2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is IKGRGZBGVAOKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-3-13-29-24-9-8-20(26(30)27-14-10-19(2)11-15-27)17-22(24)23-18-28(16-12-25(23)29)21-6-4-5-7-21/h3,8-9,17,19,21H,1,4-7,10-16,18H2,2H3.
What are the key properties of (2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 405.59 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 11854359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).