5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid

C27H24ClFN2O2 — CID 90435044

IUPAC5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(-c4ccc(N5CCCC5)c(F)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H24ClFN2O2/c1-16-4-5-17(11-21(16)27(32)33)10-20-12-19-13-22(23(28)15-25(19)30-20)18-6-7-26(24(29)14-18)31-8-2-3-9-31/h4-7,11-15,30H,2-3,8-10H2,1H3,(H,32,33)
InChIKeyHRXGXGFHUORHQP-UHFFFAOYSA-N
MW462.95 g/mol
LogP6.83
Rot. Bonds5

About 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid

5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (PubChem CID 90435044) has the molecular formula C27H24ClFN2O2 and a molecular weight of 462.95 g/mol. Its IUPAC name is 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
PubChem CID90435044
Molecular FormulaC27H24ClFN2O2
Molecular Weight462.95 g/mol
Exact Mass462.15
IUPAC Name5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(-c4ccc(N5CCCC5)c(F)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H24ClFN2O2/c1-16-4-5-17(11-21(16)27(32)33)10-20-12-19-13-22(23(28)15-25(19)30-20)18-6-7-26(24(29)14-18)31-8-2-3-9-31/h4-7,11-15,30H,2-3,8-10H2,1H3,(H,32,33)
InChIKeyHRXGXGFHUORHQP-UHFFFAOYSA-N
XLogP6.83
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (CID 90435044) is 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is Cc1ccc(Cc2cc3cc(-c4ccc(N5CCCC5)c(F)c4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The InChIKey is HRXGXGFHUORHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O2/c1-16-4-5-17(11-21(16)27(32)33)10-20-12-19-13-22(23(28)15-25(19)30-20)18-6-7-26(24(29)14-18)31-8-2-3-9-31/h4-7,11-15,30H,2-3,8-10H2,1H3,(H,32,33).
What are the key properties of 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid has a molecular weight of 462.95 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90435044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).