3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C31H35N5O3 — CID 11421130

IUPAC3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCn1cnnc1C1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C31H35N5O3/c1-34-20-32-33-30(34)23-14-16-35(17-15-23)27(37)19-36-26-18-24(31(38)39)12-13-25(26)28(21-8-4-2-5-9-21)29(36)22-10-6-3-7-11-22/h3,6-7,10-13,18,20-21,23H,2,4-5,8-9,14-17,19H2,1H3,(H,38,39)
InChIKeyKJDJYTOQWURZMR-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.59
Rot. Bonds6

About 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 11421130) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID11421130
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCn1cnnc1C1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C31H35N5O3/c1-34-20-32-33-30(34)23-14-16-35(17-15-23)27(37)19-36-26-18-24(31(38)39)12-13-25(26)28(21-8-4-2-5-9-21)29(36)22-10-6-3-7-11-22/h3,6-7,10-13,18,20-21,23H,2,4-5,8-9,14-17,19H2,1H3,(H,38,39)
InChIKeyKJDJYTOQWURZMR-UHFFFAOYSA-N
XLogP5.59
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 11421130) is 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is Cn1cnnc1C1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is KJDJYTOQWURZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-34-20-32-33-30(34)23-14-16-35(17-15-23)27(37)19-36-26-18-24(31(38)39)12-13-25(26)28(21-8-4-2-5-9-21)29(36)22-10-6-3-7-11-22/h3,6-7,10-13,18,20-21,23H,2,4-5,8-9,14-17,19H2,1H3,(H,38,39).
What are the key properties of 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 11421130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).