13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C32H30F3N3O5 — CID 59133916

IUPAC13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H30F3N3O5/c1-37-27(26(31(41)43-3)29(36-37)32(33,34)35)20-13-19-14-21(42-2)10-12-22(19)28-25(17-7-5-4-6-8-17)23-11-9-18(30(39)40)15-24(23)38(28)16-20/h9-15,17H,4-8,16H2,1-3H3,(H,39,40)
InChIKeyCBKHABZVQFOCDQ-UHFFFAOYSA-N
MW593.60 g/mol
LogP7.16
Rot. Bonds5

About 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 59133916) has the molecular formula C32H30F3N3O5 and a molecular weight of 593.60 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID59133916
Molecular FormulaC32H30F3N3O5
Molecular Weight593.60 g/mol
Exact Mass593.21
IUPAC Name13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H30F3N3O5/c1-37-27(26(31(41)43-3)29(36-37)32(33,34)35)20-13-19-14-21(42-2)10-12-22(19)28-25(17-7-5-4-6-8-17)23-11-9-18(30(39)40)15-24(23)38(28)16-20/h9-15,17H,4-8,16H2,1-3H3,(H,39,40)
InChIKeyCBKHABZVQFOCDQ-UHFFFAOYSA-N
XLogP7.16
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 59133916) is 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COC(=O)c1c(C(F)(F)F)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is CBKHABZVQFOCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O5/c1-37-27(26(31(41)43-3)29(36-37)32(33,34)35)20-13-19-14-21(42-2)10-12-22(19)28-25(17-7-5-4-6-8-17)23-11-9-18(30(39)40)15-24(23)38(28)16-20/h9-15,17H,4-8,16H2,1-3H3,(H,39,40).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 593.60 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 59133916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).