1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide

C31H34N4O2 — CID 67594143

IUPAC1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
SMILESNCCn1c(C(=O)NCCCN2CCCC2=O)c(C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H34N4O2/c32-18-22-35-26-16-8-7-15-25(26)29(28(23-11-3-1-4-12-23)24-13-5-2-6-14-24)30(35)31(37)33-19-10-21-34-20-9-17-27(34)36/h1-8,11-16,28H,9-10,17-22,32H2,(H,33,37)
InChIKeyBMSKMNSLQJLSIO-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.52
Rot. Bonds10

About 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide

1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide (PubChem CID 67594143) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
PubChem CID67594143
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
SMILESNCCn1c(C(=O)NCCCN2CCCC2=O)c(C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H34N4O2/c32-18-22-35-26-16-8-7-15-25(26)29(28(23-11-3-1-4-12-23)24-13-5-2-6-14-24)30(35)31(37)33-19-10-21-34-20-9-17-27(34)36/h1-8,11-16,28H,9-10,17-22,32H2,(H,33,37)
InChIKeyBMSKMNSLQJLSIO-UHFFFAOYSA-N
XLogP4.52
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
CID 25073570
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[phenyl-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 67594205
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
CID 67596232
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-quinoline-4-carboxamide
CID 42992469
1-[(R)-cyclopropyl(phenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 51469803
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50815808
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
1-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]pyrrolidin-2-one
CID 4213266
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 30483403
2-(2-chlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35498934

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide (CID 67594143) is 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide is NCCn1c(C(=O)NCCCN2CCCC2=O)c(C(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The InChIKey is BMSKMNSLQJLSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c32-18-22-35-26-16-8-7-15-25(26)29(28(23-11-3-1-4-12-23)24-13-5-2-6-14-24)30(35)31(37)33-19-10-21-34-20-9-17-27(34)36/h1-8,11-16,28H,9-10,17-22,32H2,(H,33,37).
What are the key properties of 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide is sourced from PubChem (CID 67594143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).