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

C27H33ClN2O5S — CID 66707175

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

butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one (PubChem CID 66707175) has the molecular formula C27H33ClN2O5S and a molecular weight of 533.09 g/mol. Its IUPAC name is butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one.

Molecular Properties

• Compound Name: butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one
• PubChem CID: 66707175
• Molecular Formula: C27H33ClN2O5S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.18
• IUPAC Name: butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one
• SMILES: CC1(C)C(=O)N(CCCSc2c(Cl)ccc3c2CCNCC3)c2ccccc21.O=C(O)CCC(=O)O
• InChI: InChI=1S/C23H27ClN2OS.C4H6O4/c1-23(2)18-6-3-4-7-20(18)26(22(23)27)14-5-15-28-21-17-11-13-25-12-10-16(17)8-9-19(21)24;5-3(6)1-2-4(7)8/h3-4,6-9,25H,5,10-15H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: HFSPJIDAZVKERN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• 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	4.77
H-Bond Donors ≤ 5	3
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;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one?

The IUPAC name of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one (CID 66707175) is butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one.

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

The canonical SMILES for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(CCCSc2c(Cl)ccc3c2CCNCC3)c2ccccc21.O=C(O)CCC(=O)O.

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

The InChIKey is HFSPJIDAZVKERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2OS.C4H6O4/c1-23(2)18-6-3-4-7-20(18)26(22(23)27)14-5-15-28-21-17-11-13-25-12-10-16(17)8-9-19(21)24;5-3(6)1-2-4(7)8/h3-4,6-9,25H,5,10-15H2,1-2H3;1-2H2,(H,5,6)(H,7,8).

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

butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one has a molecular weight of 533.09 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 66707175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).