N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide

C36H43N5O2 — CID 58689251

IUPACN-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(C(C)Cc5c[nH]c6ccccc56)C4)C3)cc2)cc1
InChIInChI=1S/C36H43N5O2/c1-25-9-11-27(12-10-25)28-13-15-29(16-14-28)35(42)38(3)31-18-20-41(24-31)36(43)39(4)32-17-19-40(23-32)26(2)21-30-22-37-34-8-6-5-7-33(30)34/h5-16,22,26,31-32,37H,17-21,23-24H2,1-4H3
InChIKeySDWKLLUMBXDBBO-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.05
Rot. Bonds7

About N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide

N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide (PubChem CID 58689251) has the molecular formula C36H43N5O2 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide
PubChem CID58689251
Molecular FormulaC36H43N5O2
Molecular Weight577.77 g/mol
Exact Mass577.34
IUPAC NameN-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(C(C)Cc5c[nH]c6ccccc56)C4)C3)cc2)cc1
InChIInChI=1S/C36H43N5O2/c1-25-9-11-27(12-10-25)28-13-15-29(16-14-28)35(42)38(3)31-18-20-41(24-31)36(43)39(4)32-17-19-40(23-32)26(2)21-30-22-37-34-8-6-5-7-33(30)34/h5-16,22,26,31-32,37H,17-21,23-24H2,1-4H3
InChIKeySDWKLLUMBXDBBO-UHFFFAOYSA-N
XLogP6.05
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2R)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910757
N-cyclopropyl-2-(1H-indol-3-yl)-N-methylacetamide
CID 43421962
(2S)-2-amino-N-cyclohexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 119955571
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42772542
N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 4656430
N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,6-dimethoxybenzamide
CID 42772550
N-methyl-2-(4-phenylphenyl)-N-(1-propan-2-ylpyrrolidin-3-yl)acetamide;hydrochloride
CID 10156170
N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 70107074

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide (CID 58689251) is N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide is Cc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(C(C)Cc5c[nH]c6ccccc56)C4)C3)cc2)cc1.
What is the InChIKey of N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is SDWKLLUMBXDBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O2/c1-25-9-11-27(12-10-25)28-13-15-29(16-14-28)35(42)38(3)31-18-20-41(24-31)36(43)39(4)32-17-19-40(23-32)26(2)21-30-22-37-34-8-6-5-7-33(30)34/h5-16,22,26,31-32,37H,17-21,23-24H2,1-4H3.
What are the key properties of N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?
N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 577.77 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1H-indol-3-yl)propan-2-yl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58689251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).