(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide

C25H32N4O2 — CID 92765074

IUPAC(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-20(30)29-23-11-6-5-10-22(23)18-24(29)25(31)26-12-7-13-27-14-16-28(17-15-27)19-21-8-3-2-4-9-21/h2-6,8-11,24H,7,12-19H2,1H3,(H,26,31)/t24-/m0/s1
InChIKeyUKNAWNLYLUONAZ-DEOSSOPVSA-N
MW420.56 g/mol
LogP2.29
Rot. Bonds7

About (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 92765074) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
PubChem CID92765074
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-20(30)29-23-11-6-5-10-22(23)18-24(29)25(31)26-12-7-13-27-14-16-28(17-15-27)19-21-8-3-2-4-9-21/h2-6,8-11,24H,7,12-19H2,1H3,(H,26,31)/t24-/m0/s1
InChIKeyUKNAWNLYLUONAZ-DEOSSOPVSA-N
XLogP2.29
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 20954390
1-propanoyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 20954539
1-acetyl-N-[2-(dimethylamino)ethyl]-2,3-dihydroindole-2-carboxamide
CID 53299064
1-acetyl-N-[2-(2-methylphenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 20954431
(2S)-1-acetyl-N-[(4-ethylphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 92710280
1-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 20954374
(2R)-1-acetyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 40805370
1-[(2S)-2-(4-propylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 92710234
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95293253
methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
CID 57070963

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide (CID 92765074) is (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccccc2C[C@H]1C(=O)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is UKNAWNLYLUONAZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-20(30)29-23-11-6-5-10-22(23)18-24(29)25(31)26-12-7-13-27-14-16-28(17-15-27)19-21-8-3-2-4-9-21/h2-6,8-11,24H,7,12-19H2,1H3,(H,26,31)/t24-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide?
(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 92765074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).