3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate

C43H44N2O4 — CID 69350446

IUPAC3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H23NO2.C21H21NO2/c1-25-22(24)17-12-13-18-19(14-17)23-21(16-10-6-3-7-11-16)20(18)15-8-4-2-5-9-15;23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h3,6-7,10-15,23H,2,4-5,8-9H2,1H3;2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
InChIKeyKIJFSTIFLKTQHN-UHFFFAOYSA-N
MW652.84 g/mol
LogP11.25
Rot. Bonds6

About 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate

3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate (PubChem CID 69350446) has the molecular formula C43H44N2O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Name3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate
PubChem CID69350446
Molecular FormulaC43H44N2O4
Molecular Weight652.84 g/mol
Exact Mass652.33
IUPAC Name3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H23NO2.C21H21NO2/c1-25-22(24)17-12-13-18-19(14-17)23-21(16-10-6-3-7-11-16)20(18)15-8-4-2-5-9-15;23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h3,6-7,10-15,23H,2,4-5,8-9H2,1H3;2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
InChIKeyKIJFSTIFLKTQHN-UHFFFAOYSA-N
XLogP11.25
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 511.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate?
The IUPAC name of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate (CID 69350446) is 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate.
What is the SMILES notation for 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate?
The canonical SMILES for 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate?
The InChIKey is KIJFSTIFLKTQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2.C21H21NO2/c1-25-22(24)17-12-13-18-19(14-17)23-21(16-10-6-3-7-11-16)20(18)15-8-4-2-5-9-15;23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h3,6-7,10-15,23H,2,4-5,8-9H2,1H3;2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24).
What are the key properties of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate?
3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate has a molecular weight of 652.84 g/mol, XLogP of 11.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate is sourced from PubChem (CID 69350446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).