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

C18H14ClFN2O3 — CID 45339906

IUPAC(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H14ClFN2O3/c19-11-5-6-13(14(20)8-11)17(23)22-16(18(24)25)7-10-9-21-15-4-2-1-3-12(10)15/h1-6,8-9,16,21H,7H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyKYKGGQCLEVTVRU-INIZCTEOSA-N
MW360.77 g/mol
LogP3.39
Rot. Bonds5

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

(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45339906) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45339906
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H14ClFN2O3/c19-11-5-6-13(14(20)8-11)17(23)22-16(18(24)25)7-10-9-21-15-4-2-1-3-12(10)15/h1-6,8-9,16,21H,7H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyKYKGGQCLEVTVRU-INIZCTEOSA-N
XLogP3.39
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
CID 88873741
CID 88873741
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 3322532
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-2-[(5-chlorofuran-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 124705268
2-[(2,4-dichlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CID 13471558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 45339906) is (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KYKGGQCLEVTVRU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c19-11-5-6-13(14(20)8-11)17(23)22-16(18(24)25)7-10-9-21-15-4-2-1-3-12(10)15/h1-6,8-9,16,21H,7H2,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 360.77 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45339906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).