2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid

C20H17Cl2FN2O4 — CID 130421734

IUPAC2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2F)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H17Cl2FN2O4/c1-25-16-5-4-13(21)19(22)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)23)7-18(27)28/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28)/t15-/m1/s1
InChIKeyWPXSVAVYETWGDS-OAHLLOKOSA-N
MW439.27 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid

2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid (PubChem CID 130421734) has the molecular formula C20H17Cl2FN2O4 and a molecular weight of 439.27 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid
PubChem CID130421734
Molecular FormulaC20H17Cl2FN2O4
Molecular Weight439.27 g/mol
Exact Mass438.05
IUPAC Name2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2F)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H17Cl2FN2O4/c1-25-16-5-4-13(21)19(22)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)23)7-18(27)28/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28)/t15-/m1/s1
InChIKeyWPXSVAVYETWGDS-OAHLLOKOSA-N
XLogP3.71
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid (CID 130421734) is 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid is Cn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2F)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid?
The InChIKey is WPXSVAVYETWGDS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O4/c1-25-16-5-4-13(21)19(22)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)23)7-18(27)28/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28)/t15-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid?
2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid has a molecular weight of 439.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 130421734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).