butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one

C27H33ClN2O5S — CID 66706885

About butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one

butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 66706885) has the molecular formula C27H33ClN2O5S and a molecular weight of 533.09 g/mol. Its IUPAC name is butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 66706885
• Molecular Formula: C27H33ClN2O5S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.18
• IUPAC Name: butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one
• SMILES: CC1(C)C(=O)Nc2ccc(CCCSc3c(Cl)ccc4c3CCNCC4)cc21.O=C(O)CCC(=O)O
• InChI: InChI=1S/C23H27ClN2OS.C4H6O4/c1-23(2)18-14-15(5-8-20(18)26-22(23)27)4-3-13-28-21-17-10-12-25-11-9-16(17)6-7-19(21)24;5-3(6)1-2-4(7)8/h5-8,14,25H,3-4,9-13H2,1-2H3,(H,26,27);1-2H2,(H,5,6)(H,7,8)
• InChIKey: BNYKOIHEICTLFV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one?

The IUPAC name of butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one (CID 66706885) is butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one.

What is the SMILES notation for butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one?

The canonical SMILES for butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(CCCSc3c(Cl)ccc4c3CCNCC4)cc21.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one?

The InChIKey is BNYKOIHEICTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2OS.C4H6O4/c1-23(2)18-14-15(5-8-20(18)26-22(23)27)4-3-13-28-21-17-10-12-25-11-9-16(17)6-7-19(21)24;5-3(6)1-2-4(7)8/h5-8,14,25H,3-4,9-13H2,1-2H3,(H,26,27);1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one?

butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 533.09 g/mol, XLogP of 4.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 66706885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).