3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide

C21H23N3O4S — CID 171133385

IUPAC3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CCCC(=O)N3)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C21H23N3O4S/c1-12-9-15(11-16-19(12)23-20(26)21(16,2)3)29(27,28)24-14-7-8-17-13(10-14)5-4-6-18(25)22-17/h7-11,24H,4-6H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLQNMBTMHPMVVMQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.30
Rot. Bonds3

About 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide

3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide (PubChem CID 171133385) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide
PubChem CID171133385
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CCCC(=O)N3)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C21H23N3O4S/c1-12-9-15(11-16-19(12)23-20(26)21(16,2)3)29(27,28)24-14-7-8-17-13(10-14)5-4-6-18(25)22-17/h7-11,24H,4-6H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLQNMBTMHPMVVMQ-UHFFFAOYSA-N
XLogP3.30
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide?
The IUPAC name of 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide (CID 171133385) is 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide.
What is the SMILES notation for 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide?
The canonical SMILES for 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide is Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCCC(=O)N3)cc2c1NC(=O)C2(C)C.
What is the InChIKey of 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide?
The InChIKey is LQNMBTMHPMVVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12-9-15(11-16-19(12)23-20(26)21(16,2)3)29(27,28)24-14-7-8-17-13(10-14)5-4-6-18(25)22-17/h7-11,24H,4-6H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide?
3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-2-oxo-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1H-indole-5-sulfonamide is sourced from PubChem (CID 171133385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).