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

C23H24Cl2N2O4 — CID 130421697

IUPAC(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1
InChIInChI=1S/C23H24Cl2N2O4/c1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25/h4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31)/t17-,20+/m1/s1
InChIKeyBLXQVHVRFZKUDB-XLIONFOSSA-N
MW463.36 g/mol
LogP4.77
Rot. Bonds7

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

(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid (PubChem CID 130421697) has the molecular formula C23H24Cl2N2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
PubChem CID130421697
Molecular FormulaC23H24Cl2N2O4
Molecular Weight463.36 g/mol
Exact Mass462.11
IUPAC Name(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1
InChIInChI=1S/C23H24Cl2N2O4/c1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25/h4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31)/t17-,20+/m1/s1
InChIKeyBLXQVHVRFZKUDB-XLIONFOSSA-N
XLogP4.77
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid (CID 130421697) is (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.
What is the InChIKey of (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?
The InChIKey is BLXQVHVRFZKUDB-XLIONFOSSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4/c1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25/h4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31)/t17-,20+/m1/s1.
What are the key properties of (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?
(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid has a molecular weight of 463.36 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 130421697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).