(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide

C28H28N4O2 — CID 122164804

IUPAC(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide
SMILESCn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyXDHKCZQEUNKJHG-VWLOTQADSA-N
MW452.56 g/mol
LogP5.08
Rot. Bonds5

About (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide

(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 122164804) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID122164804
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide
SMILESCn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyXDHKCZQEUNKJHG-VWLOTQADSA-N
XLogP5.08
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
(3R,5S)-3,5-dimethyl-N-(1-methylindol-3-yl)piperidine-1-carboxamide
CID 42551679
(2S)-2-N-[(2R)-butan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1432975
(2R)-2-N-propan-2-yl-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 1443259
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
1-cyclohexyl-1-methyl-3-(1-methylindol-3-yl)urea
CID 16813050
1-methyl-3-(1-methylindol-3-yl)-1-(1-methylpiperidin-4-yl)urea
CID 16813051
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide (CID 122164804) is (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide is Cn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is XDHKCZQEUNKJHG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 452.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 122164804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).