1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide

C29H31N3O2 — CID 67176089

IUPAC1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
SMILESCC(N)c1cccc(C(=O)N2CC(c3ccccc3)CC2C(=O)NC2CCc3ccccc32)c1
InChIInChI=1S/C29H31N3O2/c1-19(30)22-11-7-12-23(16-22)29(34)32-18-24(20-8-3-2-4-9-20)17-27(32)28(33)31-26-15-14-21-10-5-6-13-25(21)26/h2-13,16,19,24,26-27H,14-15,17-18,30H2,1H3,(H,31,33)
InChIKeyADEADLDQRYMWDH-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.51
Rot. Bonds5

About 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide

1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide (PubChem CID 67176089) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
PubChem CID67176089
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
SMILESCC(N)c1cccc(C(=O)N2CC(c3ccccc3)CC2C(=O)NC2CCc3ccccc32)c1
InChIInChI=1S/C29H31N3O2/c1-19(30)22-11-7-12-23(16-22)29(34)32-18-24(20-8-3-2-4-9-20)17-27(32)28(33)31-26-15-14-21-10-5-6-13-25(21)26/h2-13,16,19,24,26-27H,14-15,17-18,30H2,1H3,(H,31,33)
InChIKeyADEADLDQRYMWDH-UHFFFAOYSA-N
XLogP4.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
CID 67176583
(2S,4R)-1-[4-(aminomethyl)-5-(2-methylpropyl)furan-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
CID 67386083
1-[4-(aminomethyl)-5-(2-methylpropyl)furan-2-carbonyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
CID 67176167
[3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 67175866
(2S,4R)-1-(2,8-diazaspiro[4.5]decane-3-carbonyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
CID 140568127
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide
CID 58436663
[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 44599517
2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974624
4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide
CID 67013596
[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 67175875
N-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-2-phenylacetamide
CID 110882312
1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123225327

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide (CID 67176089) is 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide is CC(N)c1cccc(C(=O)N2CC(c3ccccc3)CC2C(=O)NC2CCc3ccccc32)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is ADEADLDQRYMWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19(30)22-11-7-12-23(16-22)29(34)32-18-24(20-8-3-2-4-9-20)17-27(32)28(33)31-26-15-14-21-10-5-6-13-25(21)26/h2-13,16,19,24,26-27H,14-15,17-18,30H2,1H3,(H,31,33).
What are the key properties of 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide?
1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67176089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).