4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide

C28H33N3O — CID 22521987

IUPAC4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIInChI=1S/C28H33N3O/c32-28(29-17-8-20-30-18-6-7-19-30)23-13-15-25(16-14-23)31-26-12-5-4-11-24(26)21-27(31)22-9-2-1-3-10-22/h1-3,9-10,13-16,21H,4-8,11-12,17-20H2,(H,29,32)
InChIKeyOJGRSPZNEVNQDB-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.24
Rot. Bonds7

About 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 22521987) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID22521987
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIInChI=1S/C28H33N3O/c32-28(29-17-8-20-30-18-6-7-19-30)23-13-15-25(16-14-23)31-26-12-5-4-11-24(26)21-27(31)22-9-2-1-3-10-22/h1-3,9-10,13-16,21H,4-8,11-12,17-20H2,(H,29,32)
InChIKeyOJGRSPZNEVNQDB-UHFFFAOYSA-N
XLogP5.24
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 46272473
N-[3-(dipropylamino)propyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22521989
N-[(4-methylphenyl)methyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20886155
N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522080
4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377327
4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377313
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 92703985
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]methanone
CID 20886158
4-[4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]butanoic acid
CID 59214556
N-(3-piperidin-1-ylpropyl)-4-pyrrol-1-ylbenzamide
CID 11630984
N-(4-piperidin-1-ylbutyl)-4-pyrrol-1-ylbenzamide
CID 110440991

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 22521987) is 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1.
What is the InChIKey of 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is OJGRSPZNEVNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c32-28(29-17-8-20-30-18-6-7-19-30)23-13-15-25(16-14-23)31-26-12-5-4-11-24(26)21-27(31)22-9-2-1-3-10-22/h1-3,9-10,13-16,21H,4-8,11-12,17-20H2,(H,29,32).
What are the key properties of 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide?
4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 427.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 22521987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).