1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone

C28H38N4O2 — CID 11854100

IUPAC1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCN(C(C)=O)CC1)CC2
InChIInChI=1S/C28H38N4O2/c1-4-12-32-26-6-5-22(28(34)30-13-7-20(2)8-14-30)18-24(26)25-19-31(17-11-27(25)32)23-9-15-29(16-10-23)21(3)33/h4-6,18,20,23H,1,7-17,19H2,2-3H3
InChIKeyNDGVZBAMSLEJIO-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone

1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone (PubChem CID 11854100) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone
PubChem CID11854100
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCN(C(C)=O)CC1)CC2
InChIInChI=1S/C28H38N4O2/c1-4-12-32-26-6-5-22(28(34)30-13-7-20(2)8-14-30)18-24(26)25-19-31(17-11-27(25)32)23-9-15-29(16-10-23)21(3)33/h4-6,18,20,23H,1,7-17,19H2,2-3H3
InChIKeyNDGVZBAMSLEJIO-UHFFFAOYSA-N
XLogP4.07
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone (CID 11854100) is 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone is C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCN(C(C)=O)CC1)CC2.
What is the InChIKey of 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is NDGVZBAMSLEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-4-12-32-26-6-5-22(28(34)30-13-7-20(2)8-14-30)18-24(26)25-19-31(17-11-27(25)32)23-9-15-29(16-10-23)21(3)33/h4-6,18,20,23H,1,7-17,19H2,2-3H3.
What are the key properties of 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone?
1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 462.64 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 11854100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).