[5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

C32H40N4O2 — CID 11853345

IUPAC[5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCOc1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2=NCCCC2)CC3)cc1
InChIInChI=1S/C32H40N4O2/c1-3-38-26-10-7-24(8-11-26)21-36-29-12-9-25(32(37)34-17-13-23(2)14-18-34)20-27(29)28-22-35(19-15-30(28)36)31-6-4-5-16-33-31/h7-12,20,23H,3-6,13-19,21-22H2,1-2H3
InChIKeyMVQIHKKAKYQECC-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.90
Rot. Bonds5

About [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

[5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 11853345) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID11853345
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name[5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCOc1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2=NCCCC2)CC3)cc1
InChIInChI=1S/C32H40N4O2/c1-3-38-26-10-7-24(8-11-26)21-36-29-12-9-25(32(37)34-17-13-23(2)14-18-34)20-27(29)28-22-35(19-15-30(28)36)31-6-4-5-16-33-31/h7-12,20,23H,3-6,13-19,21-22H2,1-2H3
InChIKeyMVQIHKKAKYQECC-UHFFFAOYSA-N
XLogP5.90
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 11853345) is [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is CCOc1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2=NCCCC2)CC3)cc1.
What is the InChIKey of [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is MVQIHKKAKYQECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-3-38-26-10-7-24(8-11-26)21-36-29-12-9-25(32(37)34-17-13-23(2)14-18-34)20-27(29)28-22-35(19-15-30(28)36)31-6-4-5-16-33-31/h7-12,20,23H,3-6,13-19,21-22H2,1-2H3.
What are the key properties of [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 512.70 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-ethoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 11853345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).