5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

C29H28FNO4 — CID 10205625

IUPAC5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(COCC4CC4)cc23)cc1
InChIInChI=1S/C29H28FNO4/c1-2-35-24-12-8-22(9-13-24)27-25-15-21(18-34-17-20-3-4-20)7-14-26(25)31(28(27)29(32)33)16-19-5-10-23(30)11-6-19/h5-15,20H,2-4,16-18H2,1H3,(H,32,33)
InChIKeyOHLMBAJFLNWASE-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.52
Rot. Bonds10

About 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 10205625) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID10205625
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(COCC4CC4)cc23)cc1
InChIInChI=1S/C29H28FNO4/c1-2-35-24-12-8-22(9-13-24)27-25-15-21(18-34-17-20-3-4-20)7-14-26(25)31(28(27)29(32)33)16-19-5-10-23(30)11-6-19/h5-15,20H,2-4,16-18H2,1H3,(H,32,33)
InChIKeyOHLMBAJFLNWASE-UHFFFAOYSA-N
XLogP6.52
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 10205625) is 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(COCC4CC4)cc23)cc1.
What is the InChIKey of 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is OHLMBAJFLNWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO4/c1-2-35-24-12-8-22(9-13-24)27-25-15-21(18-34-17-20-3-4-20)7-14-26(25)31(28(27)29(32)33)16-19-5-10-23(30)11-6-19/h5-15,20H,2-4,16-18H2,1H3,(H,32,33).
What are the key properties of 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 473.54 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10205625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).