5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid

C30H23ClFNO3 — CID 90419469

IUPAC5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(-c4ccc(OCc5ccccc5)cc4F)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C30H23ClFNO3/c1-18-7-8-20(12-25(18)30(34)35)11-22-13-21-14-26(27(31)16-29(21)33-22)24-10-9-23(15-28(24)32)36-17-19-5-3-2-4-6-19/h2-10,12-16,33H,11,17H2,1H3,(H,34,35)
InChIKeyWUMGOKLPURANRU-UHFFFAOYSA-N
MW499.97 g/mol
LogP7.80
Rot. Bonds7

About 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid

5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (PubChem CID 90419469) has the molecular formula C30H23ClFNO3 and a molecular weight of 499.97 g/mol. Its IUPAC name is 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
PubChem CID90419469
Molecular FormulaC30H23ClFNO3
Molecular Weight499.97 g/mol
Exact Mass499.14
IUPAC Name5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(-c4ccc(OCc5ccccc5)cc4F)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C30H23ClFNO3/c1-18-7-8-20(12-25(18)30(34)35)11-22-13-21-14-26(27(31)16-29(21)33-22)24-10-9-23(15-28(24)32)36-17-19-5-3-2-4-6-19/h2-10,12-16,33H,11,17H2,1H3,(H,34,35)
InChIKeyWUMGOKLPURANRU-UHFFFAOYSA-N
XLogP7.80
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid with MolForge

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Related Compounds

5-[(5-chloro-6-phenylmethoxycarbonyl-1H-indol-2-yl)methyl]-2-methylbenzoic acid
CID 166813322
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
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
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 42865737
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
2-[2-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 42865736
5-[(3-methoxyphenyl)methoxy]-2-methylbenzoic acid
CID 82165959
5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid
CID 118501542
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (CID 90419469) is 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is Cc1ccc(Cc2cc3cc(-c4ccc(OCc5ccccc5)cc4F)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The InChIKey is WUMGOKLPURANRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFNO3/c1-18-7-8-20(12-25(18)30(34)35)11-22-13-21-14-26(27(31)16-29(21)33-22)24-10-9-23(15-28(24)32)36-17-19-5-3-2-4-6-19/h2-10,12-16,33H,11,17H2,1H3,(H,34,35).
What are the key properties of 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid has a molecular weight of 499.97 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(2-fluoro-4-phenylmethoxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90419469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).