1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane

C31H43NO3 — CID 142999634

IUPAC1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane
SMILESCCCCC.CCOc1ccc(-c2c(C)c3cc(C(=O)O)ccc3n2C2CCCCCCC2)cc1
InChIInChI=1S/C26H31NO3.C5H12/c1-3-30-22-14-11-19(12-15-22)25-18(2)23-17-20(26(28)29)13-16-24(23)27(25)21-9-7-5-4-6-8-10-21;1-3-5-4-2/h11-17,21H,3-10H2,1-2H3,(H,28,29);3-5H2,1-2H3
InChIKeyUSCUGNWCHHAJKT-UHFFFAOYSA-N
MW477.69 g/mol
LogP9.20
Rot. Bonds7

About 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane

1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane (PubChem CID 142999634) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane.

Molecular Properties

Compound Name1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane
PubChem CID142999634
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane
SMILESCCCCC.CCOc1ccc(-c2c(C)c3cc(C(=O)O)ccc3n2C2CCCCCCC2)cc1
InChIInChI=1S/C26H31NO3.C5H12/c1-3-30-22-14-11-19(12-15-22)25-18(2)23-17-20(26(28)29)13-16-24(23)27(25)21-9-7-5-4-6-8-10-21;1-3-5-4-2/h11-17,21H,3-10H2,1-2H3,(H,28,29);3-5H2,1-2H3
InChIKeyUSCUGNWCHHAJKT-UHFFFAOYSA-N
XLogP9.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
cyclopentyl N-[4-(3-amino-1-cyclobutyl-5-ethoxyindol-2-yl)phenyl]carbamate
CID 70805302
[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-morpholin-4-ylmethanone
CID 71176585
2-(4-aminophenyl)-1-cyclobutyl-5-ethoxyindol-3-amine
CID 89344162
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515886
1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59425953
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388
methyl 2-bromo-1-cyclohexyl-3-methylindole-5-carboxylate
CID 58907401
N-[4-(3-amino-1-cyclobutyl-5-ethoxyindol-2-yl)phenyl]propane-1-sulfonamide
CID 70844247
2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 35399780
1-cyclopropyl-5-hydroxy-3-methylindole-2-carboxylic acid
CID 115038140

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane?
The IUPAC name of 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane (CID 142999634) is 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane.
What is the SMILES notation for 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane?
The canonical SMILES for 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane is CCCCC.CCOc1ccc(-c2c(C)c3cc(C(=O)O)ccc3n2C2CCCCCCC2)cc1.
What is the InChIKey of 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane?
The InChIKey is USCUGNWCHHAJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.C5H12/c1-3-30-22-14-11-19(12-15-22)25-18(2)23-17-20(26(28)29)13-16-24(23)27(25)21-9-7-5-4-6-8-10-21;1-3-5-4-2/h11-17,21H,3-10H2,1-2H3,(H,28,29);3-5H2,1-2H3.
What are the key properties of 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane?
1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane has a molecular weight of 477.69 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-2-(4-ethoxyphenyl)-3-methylindole-5-carboxylic acid;pentane is sourced from PubChem (CID 142999634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).