3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid

C14H14Cl2N2O3 — CID 119191758

IUPAC3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1[nH]c2ccc(Cl)cc2c1Cl
InChIInChI=1S/C14H14Cl2N2O3/c1-2-18(6-5-11(19)20)14(21)13-12(16)9-7-8(15)3-4-10(9)17-13/h3-4,7,17H,2,5-6H2,1H3,(H,19,20)
InChIKeyWVDWNISSYUKKMG-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.41
Rot. Bonds5

About 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid

3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid (PubChem CID 119191758) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid
PubChem CID119191758
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1[nH]c2ccc(Cl)cc2c1Cl
InChIInChI=1S/C14H14Cl2N2O3/c1-2-18(6-5-11(19)20)14(21)13-12(16)9-7-8(15)3-4-10(9)17-13/h3-4,7,17H,2,5-6H2,1H3,(H,19,20)
InChIKeyWVDWNISSYUKKMG-UHFFFAOYSA-N
XLogP3.41
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-5-chloro-N-ethyl-3-methyl-1H-indole-2-carboxamide
CID 113204705
3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
CID 75516401
3,5-dichloro-N-(2-hydroxypropyl)-1H-indole-2-carboxamide
CID 110900787
3,5-dichloro-N-[(4-fluorophenyl)methyl]-N-methyl-1H-indole-2-carboxamide
CID 55913427
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 95661365
3,5-dichloro-N-[2-(dimethylamino)-2-phenylethyl]-1H-indole-2-carboxamide
CID 55644479
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
3-[ethyl-(3,4,5-trichloropyridine-2-carbonyl)amino]propanoic acid
CID 61007768
3,5-dichloro-N-[2-(methanesulfonamido)ethyl]-1H-indole-2-carboxamide
CID 166187794
3,5-dichloro-N-(4-hydroxy-2,2-dimethylpentyl)-1H-indole-2-carboxamide
CID 111520117
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3,5-dichloro-N-(2-methoxy-2-phenylethyl)-1H-indole-2-carboxamide
CID 60543987

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid (CID 119191758) is 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1[nH]c2ccc(Cl)cc2c1Cl.
What is the InChIKey of 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
The InChIKey is WVDWNISSYUKKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-2-18(6-5-11(19)20)14(21)13-12(16)9-7-8(15)3-4-10(9)17-13/h3-4,7,17H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid has a molecular weight of 329.18 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-1H-indole-2-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 119191758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).