(3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid

C14H14BrN3O3 — CID 122590915

IUPAC(3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C1)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H14BrN3O3/c15-9-2-1-8-5-12(17-11(8)6-9)13(19)16-10-3-4-18(7-10)14(20)21/h1-2,5-6,10,17H,3-4,7H2,(H,16,19)(H,20,21)/t10-/m1/s1
InChIKeyZMOJWVIWCGVMOJ-SNVBAGLBSA-N
MW352.19 g/mol
LogP2.41
Rot. Bonds2

About (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid

(3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 122590915) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID122590915
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name(3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C1)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H14BrN3O3/c15-9-2-1-8-5-12(17-11(8)6-9)13(19)16-10-3-4-18(7-10)14(20)21/h1-2,5-6,10,17H,3-4,7H2,(H,16,19)(H,20,21)/t10-/m1/s1
InChIKeyZMOJWVIWCGVMOJ-SNVBAGLBSA-N
XLogP2.41
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-1H-indole-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 134062050
N-(1-methylpyrrolidin-3-yl)-1H-indole-2-carboxamide
CID 61344606
6-bromo-N-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 55969655
6-methyl-N-[1-[2-(6-oxopiperidin-3-yl)acetyl]pyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 166389306
6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
CID 167573767
(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
CID 170189829
5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68715068
N-[1-(6-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 166323550
methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate
CID 96580468
6-bromo-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 78854248
N-cyclooctyl-6-hydroxy-1H-indole-2-carboxamide
CID 171355249
6-(dimethylamino)-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 44556230

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid (CID 122590915) is (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid is O=C(N[C@@H]1CCN(C(=O)O)C1)c1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is ZMOJWVIWCGVMOJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-9-2-1-8-5-12(17-11(8)6-9)13(19)16-10-3-4-18(7-10)14(20)21/h1-2,5-6,10,17H,3-4,7H2,(H,16,19)(H,20,21)/t10-/m1/s1.
What are the key properties of (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122590915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).