13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide

C37H49N5O3S — CID 143427481

About 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide

13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide (PubChem CID 143427481) has the molecular formula C37H49N5O3S and a molecular weight of 643.90 g/mol. Its IUPAC name is 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
• PubChem CID: 143427481
• Molecular Formula: C37H49N5O3S
• Molecular Weight: 643.90 g/mol
• Exact Mass: 643.36
• IUPAC Name: 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
• SMILES: C=C(CN(C)C(=O)C1Cc2cc(CC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NSN(C)C)cc3n2C1)N1CCOCC1
• InChI: InChI=1S/C37H49N5O3S/c1-6-26-12-14-31-29(20-26)21-30(37(44)40(5)23-25(2)41-16-18-45-19-17-41)24-42-33-22-28(36(43)38-46-39(3)4)13-15-32(33)34(35(31)42)27-10-8-7-9-11-27/h12-15,20,22,27,30H,2,6-11,16-19,21,23-24H2,1,3-5H3,(H,38,43)
• InChIKey: TWPNEXZEDBGUPS-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.90
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

The IUPAC name of 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide (CID 143427481) is 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide.

What is the SMILES notation for 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

The canonical SMILES for 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide is C=C(CN(C)C(=O)C1Cc2cc(CC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NSN(C)C)cc3n2C1)N1CCOCC1.

What is the InChIKey of 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

The InChIKey is TWPNEXZEDBGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O3S/c1-6-26-12-14-31-29(20-26)21-30(37(44)40(5)23-25(2)41-16-18-45-19-17-41)24-42-33-22-28(36(43)38-46-39(3)4)13-15-32(33)34(35(31)42)27-10-8-7-9-11-27/h12-15,20,22,27,30H,2,6-11,16-19,21,23-24H2,1,3-5H3,(H,38,43).

What are the key properties of 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide has a molecular weight of 643.90 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide is sourced from PubChem (CID 143427481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).