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

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

13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25189496) has the molecular formula C38H45N3O5S and a molecular weight of 655.86 g/mol. Its IUPAC name is 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name	13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID	25189496
Molecular Formula	C38H45N3O5S
Molecular Weight	655.86 g/mol
Exact Mass	655.31
IUPAC Name	13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILES	COc1ccc2c(c1)C=C(c1cccc(OCCN(C)C)c1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChI	InChI=1S/C38H45N3O5S/c1-25(2)47(43,44)39-38(42)28-14-16-34-35(23-28)41-24-30(27-12-9-13-32(21-27)46-19-18-40(3)4)20-29-22-31(45-5)15-17-33(29)37(41)36(34)26-10-7-6-8-11-26/h9,12-17,20-23,25-26H,6-8,10-11,18-19,24H2,1-5H3,(H,39,42)
InChIKey	WPZVXWCZKBCCQF-UHFFFAOYSA-N
XLogP	7.33
TPSA	89.87 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.86
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25189496) is 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1cccc(OCCN(C)C)c1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is WPZVXWCZKBCCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O5S/c1-25(2)47(43,44)39-38(42)28-14-16-34-35(23-28)41-24-30(27-12-9-13-32(21-27)46-19-18-40(3)4)20-29-22-31(45-5)15-17-33(29)37(41)36(34)26-10-7-6-8-11-26/h9,12-17,20-23,25-26H,6-8,10-11,18-19,24H2,1-5H3,(H,39,42).

What are the key properties of 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 655.86 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25189496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).