13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C35H35F3N2O4S — CID 25189499

IUPAC13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1ccccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C35H35F3N2O4S/c1-21(2)45(42,43)39-34(41)23-13-15-29-31(19-23)40-20-25(27-11-7-8-12-30(27)35(36,37)38)17-24-18-26(44-3)14-16-28(24)33(40)32(29)22-9-5-4-6-10-22/h7-8,11-19,21-22H,4-6,9-10,20H2,1-3H3,(H,39,41)
InChIKeyHMIMMDITRHWZSV-UHFFFAOYSA-N
MW636.74 g/mol
LogP8.41
Rot. Bonds6

About 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25189499) has the molecular formula C35H35F3N2O4S and a molecular weight of 636.74 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25189499
Molecular FormulaC35H35F3N2O4S
Molecular Weight636.74 g/mol
Exact Mass636.23
IUPAC Name13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1ccccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C35H35F3N2O4S/c1-21(2)45(42,43)39-34(41)23-13-15-29-31(19-23)40-20-25(27-11-7-8-12-30(27)35(36,37)38)17-24-18-26(44-3)14-16-28(24)33(40)32(29)22-9-5-4-6-10-22/h7-8,11-19,21-22H,4-6,9-10,20H2,1-3H3,(H,39,41)
InChIKeyHMIMMDITRHWZSV-UHFFFAOYSA-N
XLogP8.41
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25189499) is 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1ccccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is HMIMMDITRHWZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O4S/c1-21(2)45(42,43)39-34(41)23-13-15-29-31(19-23)40-20-25(27-11-7-8-12-30(27)35(36,37)38)17-24-18-26(44-3)14-16-28(24)33(40)32(29)22-9-5-4-6-10-22/h7-8,11-19,21-22H,4-6,9-10,20H2,1-3H3,(H,39,41).
What are the key properties of 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 636.74 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[2-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25189499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).