N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide

C23H25N3O2 — CID 42286089

IUPACN-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C23H25N3O2/c1-15-6-5-7-17(14-15)23-22-19(18-8-3-4-9-20(18)25-22)11-13-26(23)21(28)10-12-24-16(2)27/h3-9,14,23,25H,10-13H2,1-2H3,(H,24,27)/t23-/m0/s1
InChIKeyOIRWIFYRSKBEKS-QHCPKHFHSA-N
MW375.47 g/mol
LogP3.48
Rot. Bonds4

About N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide

N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide (PubChem CID 42286089) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
PubChem CID42286089
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C23H25N3O2/c1-15-6-5-7-17(14-15)23-22-19(18-8-3-4-9-20(18)25-22)11-13-26(23)21(28)10-12-24-16(2)27/h3-9,14,23,25H,10-13H2,1-2H3,(H,24,27)/t23-/m0/s1
InChIKeyOIRWIFYRSKBEKS-QHCPKHFHSA-N
XLogP3.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502304
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502306
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 145281640
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597149
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597095

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide (CID 42286089) is N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C)c1.
What is the InChIKey of N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide?
The InChIKey is OIRWIFYRSKBEKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-6-5-7-17(14-15)23-22-19(18-8-3-4-9-20(18)25-22)11-13-26(23)21(28)10-12-24-16(2)27/h3-9,14,23,25H,10-13H2,1-2H3,(H,24,27)/t23-/m0/s1.
What are the key properties of N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide?
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 42286089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).