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

C20H19ClN2O3 — CID 155537075

IUPAC4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1)n2C
InChIInChI=1S/C20H19ClN2O3/c1-11-8-17-15(9-16(11)21)10-18(23(17)3)19(24)22-12(2)13-4-6-14(7-5-13)20(25)26/h4-10,12H,1-3H3,(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyLWSSZUOUUFDSFH-GFCCVEGCSA-N
MW370.84 g/mol
LogP4.33
Rot. Bonds4

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

4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155537075) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155537075
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1)n2C
InChIInChI=1S/C20H19ClN2O3/c1-11-8-17-15(9-16(11)21)10-18(23(17)3)19(24)22-12(2)13-4-6-14(7-5-13)20(25)26/h4-10,12H,1-3H3,(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyLWSSZUOUUFDSFH-GFCCVEGCSA-N
XLogP4.33
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid (CID 155537075) is 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid is Cc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1)n2C.
What is the InChIKey of 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is LWSSZUOUUFDSFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-11-8-17-15(9-16(11)21)10-18(23(17)3)19(24)22-12(2)13-4-6-14(7-5-13)20(25)26/h4-10,12H,1-3H3,(H,22,24)(H,25,26)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 370.84 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(5-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155537075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).