13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide

About 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide

13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide (PubChem CID 143427696) has the molecular formula C36H47N5O3S and a molecular weight of 629.87 g/mol. Its IUPAC name is 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide.

Molecular Properties

Compound Name	13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide
PubChem CID	143427696
Molecular Formula	C36H47N5O3S
Molecular Weight	629.87 g/mol
Exact Mass	629.34
IUPAC Name	13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide
SMILES	C=C(NSN(C)C)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N(C)CC(=O)N(CC)CC)=Cc1cc(OC)ccc1-3
InChI	InChI=1S/C36H47N5O3S/c1-8-40(9-2)33(42)23-39(6)36(43)28-19-27-20-29(44-7)16-18-30(27)35-34(25-13-11-10-12-14-25)31-17-15-26(21-32(31)41(35)22-28)24(3)37-45-38(4)5/h15-21,25,37H,3,8-14,22-23H2,1-2,4-7H3
InChIKey	AANIGJMNRCDAOE-UHFFFAOYSA-N
XLogP	6.77
TPSA	70.05 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.87
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

The IUPAC name of 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide (CID 143427696) is 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide is C=C(NSN(C)C)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N(C)CC(=O)N(CC)CC)=Cc1cc(OC)ccc1-3.

What is the InChIKey of 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

The InChIKey is AANIGJMNRCDAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O3S/c1-8-40(9-2)33(42)23-39(6)36(43)28-19-27-20-29(44-7)16-18-30(27)35-34(25-13-11-10-12-14-25)31-17-15-26(21-32(31)41(35)22-28)24(3)37-45-38(4)5/h15-21,25,37H,3,8-14,22-23H2,1-2,4-7H3.

What are the key properties of 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide has a molecular weight of 629.87 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide is sourced from PubChem (CID 143427696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).