3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C28H33N3O3 — CID 6480891

IUPAC3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H33N3O3/c1-29-14-16-30(17-15-29)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
InChIKeyVNBCCYFAHNMDDY-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.83
Rot. Bonds5

About 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480891) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480891
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H33N3O3/c1-29-14-16-30(17-15-29)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
InChIKeyVNBCCYFAHNMDDY-UHFFFAOYSA-N
XLogP4.83
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135837779
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
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3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480891) is 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is VNBCCYFAHNMDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-29-14-16-30(17-15-29)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34).
What are the key properties of 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).