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

C20H18Cl2N2O4 — CID 130421733

IUPAC2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H18Cl2N2O4/c1-24-16-7-6-14(21)19(22)13(16)9-17(24)20(28)23-15(10-25)12-4-2-11(3-5-12)8-18(26)27/h2-7,9,15,25H,8,10H2,1H3,(H,23,28)(H,26,27)/t15-/m1/s1
InChIKeyDOBUXSLVZYZCSN-OAHLLOKOSA-N
MW421.28 g/mol
LogP3.58
Rot. Bonds6

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

2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid (PubChem CID 130421733) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid
PubChem CID130421733
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H18Cl2N2O4/c1-24-16-7-6-14(21)19(22)13(16)9-17(24)20(28)23-15(10-25)12-4-2-11(3-5-12)8-18(26)27/h2-7,9,15,25H,8,10H2,1H3,(H,23,28)(H,26,27)/t15-/m1/s1
InChIKeyDOBUXSLVZYZCSN-OAHLLOKOSA-N
XLogP3.58
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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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]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid (CID 130421733) is 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid is Cn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid?
The InChIKey is DOBUXSLVZYZCSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-24-16-7-6-14(21)19(22)13(16)9-17(24)20(28)23-15(10-25)12-4-2-11(3-5-12)8-18(26)27/h2-7,9,15,25H,8,10H2,1H3,(H,23,28)(H,26,27)/t15-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid?
2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid has a molecular weight of 421.28 g/mol, XLogP of 3.58, 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]phenyl]acetic acid is sourced from PubChem (CID 130421733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).