(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C36H35Cl2N3OS — CID 126091572

About (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126091572) has the molecular formula C36H35Cl2N3OS and a molecular weight of 628.67 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126091572
• Molecular Formula: C36H35Cl2N3OS
• Molecular Weight: 628.67 g/mol
• Exact Mass: 627.19
• IUPAC Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1c(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C36H35Cl2N3OS/c1-22-29(27-10-6-8-12-31(27)41(22)21-23-9-5-7-11-30(23)38)20-39-35-33(34(42)40-26-16-14-25(37)15-17-26)28-18-13-24(36(2,3)4)19-32(28)43-35/h5-12,14-17,20,24H,13,18-19,21H2,1-4H3,(H,40,42)/t24-/m1/s1
• InChIKey: WVCRMQDRBQPBBU-XMMPIXPASA-N
• XLogP: 10.52
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126091572) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1Cl.

What is the InChIKey of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is WVCRMQDRBQPBBU-XMMPIXPASA-N. The full InChI is InChI=1S/C36H35Cl2N3OS/c1-22-29(27-10-6-8-12-31(27)41(22)21-23-9-5-7-11-30(23)38)20-39-35-33(34(42)40-26-16-14-25(37)15-17-26)28-18-13-24(36(2,3)4)19-32(28)43-35/h5-12,14-17,20,24H,13,18-19,21H2,1-4H3,(H,40,42)/t24-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 10.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126091572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).