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

C27H37N3O — CID 11854361

IUPAC(2-cyclohexyl-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(C1CCCCC1)CC2
InChIInChI=1S/C27H37N3O/c1-3-14-30-25-10-9-21(27(31)28-15-11-20(2)12-16-28)18-23(25)24-19-29(17-13-26(24)30)22-7-5-4-6-8-22/h3,9-10,18,20,22H,1,4-8,11-17,19H2,2H3
InChIKeyXJMQZFPGUYCTGW-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.39
Rot. Bonds4

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

(2-cyclohexyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 11854361) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is (2-cyclohexyl-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-cyclohexyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID11854361
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name(2-cyclohexyl-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(C1CCCCC1)CC2
InChIInChI=1S/C27H37N3O/c1-3-14-30-25-10-9-21(27(31)28-15-11-20(2)12-16-28)18-23(25)24-19-29(17-13-26(24)30)22-7-5-4-6-8-22/h3,9-10,18,20,22H,1,4-8,11-17,19H2,2H3
InChIKeyXJMQZFPGUYCTGW-UHFFFAOYSA-N
XLogP5.39
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.39
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-cyclohexyl-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-cyclohexyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (CID 11854361) is (2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C1CCCCC1)CC2.
What is the InChIKey of (2-cyclohexyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XJMQZFPGUYCTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-3-14-30-25-10-9-21(27(31)28-15-11-20(2)12-16-28)18-23(25)24-19-29(17-13-26(24)30)22-7-5-4-6-8-22/h3,9-10,18,20,22H,1,4-8,11-17,19H2,2H3.
What are the key properties of (2-cyclohexyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
(2-cyclohexyl-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 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-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 11854361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).