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

C27H25ClN2O3 — CID 90419374

IUPAC5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid
SMILESCc1ccc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H25ClN2O3/c1-17-4-9-22(14-23(17)27(31)32)33-16-20-12-19-13-24(25(28)15-26(19)29-20)18-5-7-21(8-6-18)30-10-2-3-11-30/h4-9,12-15,29H,2-3,10-11,16H2,1H3,(H,31,32)
InChIKeyZIEHNLMFXCSWTL-UHFFFAOYSA-N
MW460.96 g/mol
LogP6.67
Rot. Bonds6

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

5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid (PubChem CID 90419374) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid
PubChem CID90419374
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid
SMILESCc1ccc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H25ClN2O3/c1-17-4-9-22(14-23(17)27(31)32)33-16-20-12-19-13-24(25(28)15-26(19)29-20)18-5-7-21(8-6-18)30-10-2-3-11-30/h4-9,12-15,29H,2-3,10-11,16H2,1H3,(H,31,32)
InChIKeyZIEHNLMFXCSWTL-UHFFFAOYSA-N
XLogP6.67
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid (CID 90419374) is 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid is Cc1ccc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid?
The InChIKey is ZIEHNLMFXCSWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-17-4-9-22(14-23(17)27(31)32)33-16-20-12-19-13-24(25(28)15-26(19)29-20)18-5-7-21(8-6-18)30-10-2-3-11-30/h4-9,12-15,29H,2-3,10-11,16H2,1H3,(H,31,32).
What are the key properties of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid has a molecular weight of 460.96 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 90419374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).