4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid

C23H23NO4 — CID 13409293

IUPAC4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C23H23NO4/c1-24-18-10-6-5-9-17(18)19(20(24)16-7-3-2-4-8-16)15-11-13-23(14-12-15,21(25)26)22(27)28/h2-10,15H,11-14H2,1H3,(H,25,26)(H,27,28)
InChIKeyIKEDBWCEDOXZQY-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.66
Rot. Bonds4

About 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid

4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid (PubChem CID 13409293) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid
PubChem CID13409293
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C23H23NO4/c1-24-18-10-6-5-9-17(18)19(20(24)16-7-3-2-4-8-16)15-11-13-23(14-12-15,21(25)26)22(27)28/h2-10,15H,11-14H2,1H3,(H,25,26)(H,27,28)
InChIKeyIKEDBWCEDOXZQY-UHFFFAOYSA-N
XLogP4.66
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 448769
L 655240
CID 122070
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5-Carbazol-9-yl-pentanoic acid
CID 28971834
3-(4-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}phenyl)propanoic acid
CID 25190808
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
(9-Methyl-9H-carbazol-2-yl)-acetic acid
CID 2295886
2-(9-(4-chlorobenzyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 15157534
2-(9-(4-chlorobenzyl)-8-isopropyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 15157541
3-[1-Phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 25052581
3-[2-Methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317813
1-Phenyl-3-(phenylmethyl)-1H-indole-5-propanoic acid
CID 59317854

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid (CID 13409293) is 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid is Cn1c(-c2ccccc2)c(C2CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid?
The InChIKey is IKEDBWCEDOXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-24-18-10-6-5-9-17(18)19(20(24)16-7-3-2-4-8-16)15-11-13-23(14-12-15,21(25)26)22(27)28/h2-10,15H,11-14H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid?
4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 13409293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).