1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide

C28H31N3O3S — CID 5299723

IUPAC1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N(C)CCCN3c4ccccc4CCc4ccccc43)ccc21
InChIInChI=1S/C28H31N3O3S/c1-21(32)30-19-16-24-20-25(14-15-28(24)30)35(33,34)29(2)17-7-18-31-26-10-5-3-8-22(26)12-13-23-9-4-6-11-27(23)31/h3-6,8-11,14-15,20H,7,12-13,16-19H2,1-2H3
InChIKeyPNRVMDPSCZNCLZ-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.54
Rot. Bonds6

About 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide

1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 5299723) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID5299723
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N(C)CCCN3c4ccccc4CCc4ccccc43)ccc21
InChIInChI=1S/C28H31N3O3S/c1-21(32)30-19-16-24-20-25(14-15-28(24)30)35(33,34)29(2)17-7-18-31-26-10-5-3-8-22(26)12-13-23-9-4-6-11-27(23)31/h3-6,8-11,14-15,20H,7,12-13,16-19H2,1-2H3
InChIKeyPNRVMDPSCZNCLZ-UHFFFAOYSA-N
XLogP4.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-(2-hydroxyethyl)-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 39419247
1-acetyl-N-butyl-N-methyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46361610
1-acetyl-N-[2-(4-bromophenoxy)ethyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 17488819
1-acetyl-N-(1-hydroxypropan-2-yl)-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 115776398
1-acetyl-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 20901814
1-acetyl-N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435716
4-[5-[butyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864308
1-acetyl-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,3-dihydroindole-5-sulfonamide
CID 24510126
1-acetyl-N,N-dibenzyl-2,3-dihydroindole-5-sulfonamide;N-benzyl-1-phenylmethanamine
CID 158402644
1-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 26541895
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide (CID 5299723) is 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide is CC(=O)N1CCc2cc(S(=O)(=O)N(C)CCCN3c4ccccc4CCc4ccccc43)ccc21.
What is the InChIKey of 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is PNRVMDPSCZNCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-21(32)30-19-16-24-20-25(14-15-28(24)30)35(33,34)29(2)17-7-18-31-26-10-5-3-8-22(26)12-13-23-9-4-6-11-27(23)31/h3-6,8-11,14-15,20H,7,12-13,16-19H2,1-2H3.
What are the key properties of 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide?
1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 489.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 5299723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).