4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid

C21H21Cl2N5O3 — CID 141265138

IUPAC4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)O)CC3)nc2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H21Cl2N5O3/c1-2-28-16-5-4-15(22)19(23)14(16)11-17(28)20(29)25-13-3-6-18(24-12-13)26-7-9-27(10-8-26)21(30)31/h3-6,11-12H,2,7-10H2,1H3,(H,25,29)(H,30,31)
InChIKeyVKEMIDBVZABFOI-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.42
Rot. Bonds4

About 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 141265138) has the molecular formula C21H21Cl2N5O3 and a molecular weight of 462.34 g/mol. Its IUPAC name is 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID141265138
Molecular FormulaC21H21Cl2N5O3
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)O)CC3)nc2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H21Cl2N5O3/c1-2-28-16-5-4-15(22)19(23)14(16)11-17(28)20(29)25-13-3-6-18(24-12-13)26-7-9-27(10-8-26)21(30)31/h3-6,11-12H,2,7-10H2,1H3,(H,25,29)(H,30,31)
InChIKeyVKEMIDBVZABFOI-UHFFFAOYSA-N
XLogP4.42
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid
CID 66772013
tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 59365160
4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride
CID 66772391
1-ethyl-4,5-dimethoxy-N-(6-piperazin-1-yl-3-pyridinyl)indole-2-carboxamide
CID 59365140
4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365119
4-chloro-N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 42850043
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
5-ethoxy-1-ethyl-3-methyl-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 110503977
N-[4-chloro-3-(4-fluoroanilino)phenyl]-6-(4-propanoylpiperazin-1-yl)pyridine-3-carboxamide
CID 69262675
3-chloro-4-ethoxy-5-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 25417186
4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850042
ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014233

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid (CID 141265138) is 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid is CCn1c(C(=O)Nc2ccc(N3CCN(C(=O)O)CC3)nc2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is VKEMIDBVZABFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3/c1-2-28-16-5-4-15(22)19(23)14(16)11-17(28)20(29)25-13-3-6-18(24-12-13)26-7-9-27(10-8-26)21(30)31/h3-6,11-12H,2,7-10H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 462.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).