5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid

C25H20ClNO4 — CID 166813322

IUPAC5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(Cl)c(C(=O)OCc4ccccc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H20ClNO4/c1-15-7-8-17(10-20(15)24(28)29)9-19-11-18-12-22(26)21(13-23(18)27-19)25(30)31-14-16-5-3-2-4-6-16/h2-8,10-13,27H,9,14H2,1H3,(H,28,29)
InChIKeyYKEICVZPUAIIRA-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.78
Rot. Bonds6

About 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid

5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid (PubChem CID 166813322) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid
PubChem CID166813322
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(Cl)c(C(=O)OCc4ccccc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H20ClNO4/c1-15-7-8-17(10-20(15)24(28)29)9-19-11-18-12-22(26)21(13-23(18)27-19)25(30)31-14-16-5-3-2-4-6-16/h2-8,10-13,27H,9,14H2,1H3,(H,28,29)
InChIKeyYKEICVZPUAIIRA-UHFFFAOYSA-N
XLogP5.78
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
CID 90419469
methyl 5-[(5-bromo-6-chloro-1H-indol-2-yl)methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
CID 90419415
benzyl 4-bromo-2-methylbenzoate
CID 22568915
5-(aminooxymethyl)-2-methylbenzoic acid
CID 117278599
benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate
CID 167248449
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
benzyl 2,4-dibenzylbenzoate
CID 22352888
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
4-benzyl-2-chlorobenzoic acid
CID 150746352
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid
CID 68999661
benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888343

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid (CID 166813322) is 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid is Cc1ccc(Cc2cc3cc(Cl)c(C(=O)OCc4ccccc4)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid?
The InChIKey is YKEICVZPUAIIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-15-7-8-17(10-20(15)24(28)29)9-19-11-18-12-22(26)21(13-23(18)27-19)25(30)31-14-16-5-3-2-4-6-16/h2-8,10-13,27H,9,14H2,1H3,(H,28,29).
What are the key properties of 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid?
5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid has a molecular weight of 433.89 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 166813322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).