13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C26H27NO4S — CID 91469893

IUPAC13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCCS(=O)(=O)C1=Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2C1
InChIInChI=1S/C26H27NO4S/c1-2-32(30,31)20-14-18-10-6-7-11-21(18)25-24(17-8-4-3-5-9-17)22-13-12-19(26(28)29)15-23(22)27(25)16-20/h6-7,10-13,15-17H,2-5,8-9,14H2,1H3,(H,28,29)
InChIKeyCCPLKWNBAOOCRE-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.84
Rot. Bonds4

About 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 91469893) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID91469893
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCCS(=O)(=O)C1=Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2C1
InChIInChI=1S/C26H27NO4S/c1-2-32(30,31)20-14-18-10-6-7-11-21(18)25-24(17-8-4-3-5-9-17)22-13-12-19(26(28)29)15-23(22)27(25)16-20/h6-7,10-13,15-17H,2-5,8-9,14H2,1H3,(H,28,29)
InChIKeyCCPLKWNBAOOCRE-UHFFFAOYSA-N
XLogP5.84
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium
CID 161282807
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
CID 59142823
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16666660
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
19-cyclohexyl-8-(2-pyrrolidin-1-ylethylamino)-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 135016315

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 91469893) is 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CCS(=O)(=O)C1=Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2C1.
What is the InChIKey of 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is CCPLKWNBAOOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-2-32(30,31)20-14-18-10-6-7-11-21(18)25-24(17-8-4-3-5-9-17)22-13-12-19(26(28)29)15-23(22)27(25)16-20/h6-7,10-13,15-17H,2-5,8-9,14H2,1H3,(H,28,29).
What are the key properties of 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 91469893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).