4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid

C20H18Cl2N2O3 — CID 155513145

IUPAC4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N2O3/c1-10-8-15-14(18(22)17(10)21)9-16(24(15)3)19(25)23-11(2)12-4-6-13(7-5-12)20(26)27/h4-9,11H,1-3H3,(H,23,25)(H,26,27)/t11-/m1/s1
InChIKeyNYSWAQMCNYWFNU-LLVKDONJSA-N
MW405.28 g/mol
LogP4.98
Rot. Bonds4

About 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155513145) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155513145
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N2O3/c1-10-8-15-14(18(22)17(10)21)9-16(24(15)3)19(25)23-11(2)12-4-6-13(7-5-12)20(26)27/h4-9,11H,1-3H3,(H,23,25)(H,26,27)/t11-/m1/s1
InChIKeyNYSWAQMCNYWFNU-LLVKDONJSA-N
XLogP4.98
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid (CID 155513145) is 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid is Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c(Cl)c1Cl.
What is the InChIKey of 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is NYSWAQMCNYWFNU-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-10-8-15-14(18(22)17(10)21)9-16(24(15)3)19(25)23-11(2)12-4-6-13(7-5-12)20(26)27/h4-9,11H,1-3H3,(H,23,25)(H,26,27)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 405.28 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155513145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).