2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

C18H13ClF2N2O3 — CID 146075876

IUPAC2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClF2N2O3/c19-10-1-3-13(14(21)6-10)17(24)23-16(18(25)26)5-9-8-22-15-7-11(20)2-4-12(9)15/h1-4,6-8,16,22H,5H2,(H,23,24)(H,25,26)
InChIKeyKBDPSWLRUGCYAB-UHFFFAOYSA-N
MW378.76 g/mol
LogP3.53
Rot. Bonds5

About 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 146075876) has the molecular formula C18H13ClF2N2O3 and a molecular weight of 378.76 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID146075876
Molecular FormulaC18H13ClF2N2O3
Molecular Weight378.76 g/mol
Exact Mass378.06
IUPAC Name2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClF2N2O3/c19-10-1-3-13(14(21)6-10)17(24)23-16(18(25)26)5-9-8-22-15-7-11(20)2-4-12(9)15/h1-4,6-8,16,22H,5H2,(H,23,24)(H,25,26)
InChIKeyKBDPSWLRUGCYAB-UHFFFAOYSA-N
XLogP3.53
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 86782582
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 124705169
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 102554220
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124705140
2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 119037268
(2S)-2-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 99781258

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (CID 146075876) is 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is KBDPSWLRUGCYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O3/c19-10-1-3-13(14(21)6-10)17(24)23-16(18(25)26)5-9-8-22-15-7-11(20)2-4-12(9)15/h1-4,6-8,16,22H,5H2,(H,23,24)(H,25,26).
What are the key properties of 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 378.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 146075876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).