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

C27H37N3O — CID 11854358

IUPAC[2-(cyclopentylmethyl)-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(CC1CCCC1)CC2
InChIInChI=1S/C27H37N3O/c1-3-13-30-25-9-8-22(27(31)29-15-10-20(2)11-16-29)17-23(25)24-19-28(14-12-26(24)30)18-21-6-4-5-7-21/h3,8-9,17,20-21H,1,4-7,10-16,18-19H2,2H3
InChIKeyDGLNDJQIEOYZOM-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.25
Rot. Bonds5

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

[2-(cyclopentylmethyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 11854358) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is [2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID11854358
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name[2-(cyclopentylmethyl)-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(CC1CCCC1)CC2
InChIInChI=1S/C27H37N3O/c1-3-13-30-25-9-8-22(27(31)29-15-10-20(2)11-16-29)17-23(25)24-19-28(14-12-26(24)30)18-21-6-4-5-7-21/h3,8-9,17,20-21H,1,4-7,10-16,18-19H2,2H3
InChIKeyDGLNDJQIEOYZOM-UHFFFAOYSA-N
XLogP5.25
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.25
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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 11854358) is [2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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(CC1CCCC1)CC2.
What is the InChIKey of [2-(cyclopentylmethyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is DGLNDJQIEOYZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-3-13-30-25-9-8-22(27(31)29-15-10-20(2)11-16-29)17-23(25)24-19-28(14-12-26(24)30)18-21-6-4-5-7-21/h3,8-9,17,20-21H,1,4-7,10-16,18-19H2,2H3.
What are the key properties of [2-(cyclopentylmethyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(cyclopentylmethyl)-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 419.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylmethyl)-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 11854358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).