(2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid

C16H19N3O3 — CID 91838216

IUPAC(2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](NC(=O)Cn2ccc3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-18-9-12(8-14(18)16(21)22)17-15(20)10-19-7-6-11-4-2-3-5-13(11)19/h2-7,12,14H,8-10H2,1H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1
InChIKeyPVYPTZUUGJRZGC-JSGCOSHPSA-N
MW301.35 g/mol
LogP0.91
Rot. Bonds4

About (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 91838216) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID91838216
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](NC(=O)Cn2ccc3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-18-9-12(8-14(18)16(21)22)17-15(20)10-19-7-6-11-4-2-3-5-13(11)19/h2-7,12,14H,8-10H2,1H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1
InChIKeyPVYPTZUUGJRZGC-JSGCOSHPSA-N
XLogP0.91
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-indol-1-yl-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
CID 99697341
2-indol-1-yl-N-[(2R,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]acetamide
CID 129350445
N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
N-tert-butyl-2-indol-1-ylacetamide
CID 47348922
N'-(2-indol-1-ylacetyl)-2-phenylacetohydrazide
CID 17080293
(1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide
CID 155915048
2-indol-1-yl-N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]acetamide
CID 75279904
N-(cyanomethyl)-2-indol-1-ylacetamide
CID 55220475
2-[(2-indol-1-ylacetyl)amino]butanoic acid
CID 119223861
2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid
CID 17080252
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-2-indol-1-ylacetamide
CID 90634118
N-(benzenesulfonyl)-2-indol-1-ylacetamide
CID 87044187

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid (CID 91838216) is (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid is CN1C[C@@H](NC(=O)Cn2ccc3ccccc32)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PVYPTZUUGJRZGC-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18-9-12(8-14(18)16(21)22)17-15(20)10-19-7-6-11-4-2-3-5-13(11)19/h2-7,12,14H,8-10H2,1H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91838216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).