1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone

C23H31N3O2 — CID 126459931

IUPAC1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCc3c([nH]c4ccccc34)C2CC(C)C)CC1
InChIInChI=1S/C23H31N3O2/c1-15(2)14-21-22-19(18-6-4-5-7-20(18)24-22)10-13-26(21)23(28)17-8-11-25(12-9-17)16(3)27/h4-7,15,17,21,24H,8-14H2,1-3H3
InChIKeyRBSWKKIHTADWND-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.90
Rot. Bonds3

About 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone

1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone (PubChem CID 126459931) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
PubChem CID126459931
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCc3c([nH]c4ccccc34)C2CC(C)C)CC1
InChIInChI=1S/C23H31N3O2/c1-15(2)14-21-22-19(18-6-4-5-7-20(18)24-22)10-13-26(21)23(28)17-8-11-25(12-9-17)16(3)27/h4-7,15,17,21,24H,8-14H2,1-3H3
InChIKeyRBSWKKIHTADWND-UHFFFAOYSA-N
XLogP3.90
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylcyclohexyl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 145281617
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
(3-methylfuran-2-yl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45170148
2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699
1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25294097
[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone
CID 71558820
2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
CID 142446304
tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 142446377
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
1-[4-[(1R)-2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl]piperazin-1-yl]ethanone
CID 29258867
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone (CID 126459931) is 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCc3c([nH]c4ccccc34)C2CC(C)C)CC1.
What is the InChIKey of 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is RBSWKKIHTADWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15(2)14-21-22-19(18-6-4-5-7-20(18)24-22)10-13-26(21)23(28)17-8-11-25(12-9-17)16(3)27/h4-7,15,17,21,24H,8-14H2,1-3H3.
What are the key properties of 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone?
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 381.52 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 126459931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).