3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid

C12H13ClN2O3 — CID 122018695

IUPAC3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2O3/c13-9-2-1-8-4-6-15(10(8)7-9)12(18)14-5-3-11(16)17/h1-2,7H,3-6H2,(H,14,18)(H,16,17)
InChIKeyQELGXMFJOMXQKO-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.89
Rot. Bonds3

About 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid

3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid (PubChem CID 122018695) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
PubChem CID122018695
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2O3/c13-9-2-1-8-4-6-15(10(8)7-9)12(18)14-5-3-11(16)17/h1-2,7H,3-6H2,(H,14,18)(H,16,17)
InChIKeyQELGXMFJOMXQKO-UHFFFAOYSA-N
XLogP1.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-[2-(propan-2-ylsulfamoyl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 122135848
3-amino-1-(6-chloro-2,3-dihydroindol-1-yl)propan-1-one
CID 119310127
1-(3-aminopropylcarbamoyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382414
6-chloro-2,3-dihydroindole-1-carbonyl chloride
CID 139548954
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
6-chloro-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-2,3-dihydroindole-1-carboxamide
CID 86886424
1-(6-chloro-2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 135195397
4-[(5-methoxy-2,3-dihydroindole-1-carbonyl)amino]butanoic acid
CID 122021374
6-amino-N-ethyl-2,3-dihydroindole-1-carboxamide
CID 43164814
4-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]pentanoic acid
CID 103500124
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid (CID 122018695) is 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCc2ccc(Cl)cc21.
What is the InChIKey of 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid?
The InChIKey is QELGXMFJOMXQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-2-1-8-4-6-15(10(8)7-9)12(18)14-5-3-11(16)17/h1-2,7H,3-6H2,(H,14,18)(H,16,17).
What are the key properties of 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid?
3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid has a molecular weight of 268.70 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).