13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C32H28F3NO3 — CID 25190066

IUPAC13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H28F3NO3/c1-39-23-12-14-25-21(16-23)15-22(24-9-5-6-10-27(24)32(33,34)35)18-36-28-17-20(31(37)38)11-13-26(28)29(30(25)36)19-7-3-2-4-8-19/h5-6,9-17,19H,2-4,7-8,18H2,1H3,(H,37,38)
InChIKeyOIPJZHMEPDOYQF-UHFFFAOYSA-N
MW531.57 g/mol
LogP8.64
Rot. Bonds4

About 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 25190066) has the molecular formula C32H28F3NO3 and a molecular weight of 531.57 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID25190066
Molecular FormulaC32H28F3NO3
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H28F3NO3/c1-39-23-12-14-25-21(16-23)15-22(24-9-5-6-10-27(24)32(33,34)35)18-36-28-17-20(31(37)38)11-13-26(28)29(30(25)36)19-7-3-2-4-8-19/h5-6,9-17,19H,2-4,7-8,18H2,1H3,(H,37,38)
InChIKeyOIPJZHMEPDOYQF-UHFFFAOYSA-N
XLogP8.64
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 25190066) is 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1ccccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is OIPJZHMEPDOYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO3/c1-39-23-12-14-25-21(16-23)15-22(24-9-5-6-10-27(24)32(33,34)35)18-36-28-17-20(31(37)38)11-13-26(28)29(30(25)36)19-7-3-2-4-8-19/h5-6,9-17,19H,2-4,7-8,18H2,1H3,(H,37,38).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of 8.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 25190066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).