(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid

C17H14Cl2N4O3 — CID 170427566

IUPAC(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C17H14Cl2N4O3/c18-10-4-3-9-12(8-6-20-21-7-8)15(22-14(9)13(10)19)16(24)23-5-1-2-11(23)17(25)26/h3-4,6-7,11,22H,1-2,5H2,(H,20,21)(H,25,26)/t11-/m0/s1
InChIKeyJGLFAFNLNHAGFD-NSHDSACASA-N
MW393.23 g/mol
LogP3.55
Rot. Bonds3

About (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 170427566) has the molecular formula C17H14Cl2N4O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID170427566
Molecular FormulaC17H14Cl2N4O3
Molecular Weight393.23 g/mol
Exact Mass392.04
IUPAC Name(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C17H14Cl2N4O3/c18-10-4-3-9-12(8-6-20-21-7-8)15(22-14(9)13(10)19)16(24)23-5-1-2-11(23)17(25)26/h3-4,6-7,11,22H,1-2,5H2,(H,20,21)(H,25,26)/t11-/m0/s1
InChIKeyJGLFAFNLNHAGFD-NSHDSACASA-N
XLogP3.55
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 162751111
1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43565591
1-(1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 43565596
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365137
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2S)-1-(5-phenyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136462
(2R)-1-(5-phenyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921302
1-(1-methylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103116373

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 170427566) is (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1.
What is the InChIKey of (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JGLFAFNLNHAGFD-NSHDSACASA-N. The full InChI is InChI=1S/C17H14Cl2N4O3/c18-10-4-3-9-12(8-6-20-21-7-8)15(22-14(9)13(10)19)16(24)23-5-1-2-11(23)17(25)26/h3-4,6-7,11,22H,1-2,5H2,(H,20,21)(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 393.23 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170427566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).