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

C33H28F5NO4 — CID 25189957

IUPAC13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1OC(F)(F)C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C33H28F5NO4/c1-42-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)43-33(37,38)32(34,35)36)18-39-27-17-20(31(40)41)11-13-26(27)29(30(25)39)19-7-3-2-4-8-19/h5-6,9-17,19H,2-4,7-8,18H2,1H3,(H,40,41)
InChIKeyMRGNHGKTWYPFMJ-UHFFFAOYSA-N
MW597.58 g/mol
LogP9.15
Rot. Bonds6

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

13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 25189957) has the molecular formula C33H28F5NO4 and a molecular weight of 597.58 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID25189957
Molecular FormulaC33H28F5NO4
Molecular Weight597.58 g/mol
Exact Mass597.19
IUPAC Name13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1OC(F)(F)C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C33H28F5NO4/c1-42-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)43-33(37,38)32(34,35)36)18-39-27-17-20(31(40)41)11-13-26(27)29(30(25)39)19-7-3-2-4-8-19/h5-6,9-17,19H,2-4,7-8,18H2,1H3,(H,40,41)
InChIKeyMRGNHGKTWYPFMJ-UHFFFAOYSA-N
XLogP9.15
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 25189957) is 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1ccccc1OC(F)(F)C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is MRGNHGKTWYPFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5NO4/c1-42-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)43-33(37,38)32(34,35)36)18-39-27-17-20(31(40)41)11-13-26(27)29(30(25)39)19-7-3-2-4-8-19/h5-6,9-17,19H,2-4,7-8,18H2,1H3,(H,40,41).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 597.58 g/mol, XLogP of 9.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 25189957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).