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

C27H25ClN2O2 — CID 90419451

IUPAC5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(Cl)c(-c4ccc(N5CCCC5)cc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H25ClN2O2/c1-17-4-5-18(13-23(17)27(31)32)12-21-14-20-15-25(28)24(16-26(20)29-21)19-6-8-22(9-7-19)30-10-2-3-11-30/h4-9,13-16,29H,2-3,10-12H2,1H3,(H,31,32)
InChIKeyZEKBPNCTFLRGKT-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.69
Rot. Bonds5

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

5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (PubChem CID 90419451) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
PubChem CID90419451
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(Cl)c(-c4ccc(N5CCCC5)cc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H25ClN2O2/c1-17-4-5-18(13-23(17)27(31)32)12-21-14-20-15-25(28)24(16-26(20)29-21)19-6-8-22(9-7-19)30-10-2-3-11-30/h4-9,13-16,29H,2-3,10-12H2,1H3,(H,31,32)
InChIKeyZEKBPNCTFLRGKT-UHFFFAOYSA-N
XLogP6.69
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (CID 90419451) is 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is Cc1ccc(Cc2cc3cc(Cl)c(-c4ccc(N5CCCC5)cc4)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The InChIKey is ZEKBPNCTFLRGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-17-4-5-18(13-23(17)27(31)32)12-21-14-20-15-25(28)24(16-26(20)29-21)19-6-8-22(9-7-19)30-10-2-3-11-30/h4-9,13-16,29H,2-3,10-12H2,1H3,(H,31,32).
What are the key properties of 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid has a molecular weight of 444.96 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90419451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).