13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C57H60N4O9S — CID 159165720

IUPAC13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(S(C)(=O)=O)CC1)=Cc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)O)=Cc1ccccc1-3
InChIInChI=1S/C31H35N3O5S.C26H25NO4/c1-39-31(36)23-12-13-26-27(19-23)34-20-24(30(35)32-14-16-33(17-15-32)40(2,37)38)18-22-10-6-7-11-25(22)29(34)28(26)21-8-4-3-5-9-21;1-31-26(30)18-11-12-21-22(14-18)27-15-19(25(28)29)13-17-9-5-6-10-20(17)24(27)23(21)16-7-3-2-4-8-16/h6-7,10-13,18-19,21H,3-5,8-9,14-17,20H2,1-2H3;5-6,9-14,16H,2-4,7-8,15H2,1H3,(H,28,29)
InChIKeyKLAUVKIWDFNGAF-UHFFFAOYSA-N
MW977.19 g/mol
LogP10.27
Rot. Bonds7

About 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 159165720) has the molecular formula C57H60N4O9S and a molecular weight of 977.19 g/mol. Its IUPAC name is 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Name13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID159165720
Molecular FormulaC57H60N4O9S
Molecular Weight977.19 g/mol
Exact Mass976.41
IUPAC Name13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(S(C)(=O)=O)CC1)=Cc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)O)=Cc1ccccc1-3
InChIInChI=1S/C31H35N3O5S.C26H25NO4/c1-39-31(36)23-12-13-26-27(19-23)34-20-24(30(35)32-14-16-33(17-15-32)40(2,37)38)18-22-10-6-7-11-25(22)29(34)28(26)21-8-4-3-5-9-21;1-31-26(30)18-11-12-21-22(14-18)27-15-19(25(28)29)13-17-9-5-6-10-20(17)24(27)23(21)16-7-3-2-4-8-16/h6-7,10-13,18-19,21H,3-5,8-9,14-17,20H2,1-2H3;5-6,9-14,16H,2-4,7-8,15H2,1H3,(H,28,29)
InChIKeyKLAUVKIWDFNGAF-UHFFFAOYSA-N
XLogP10.27
TPSA157.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.19
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 159165720) is 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(S(C)(=O)=O)CC1)=Cc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)O)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is KLAUVKIWDFNGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S.C26H25NO4/c1-39-31(36)23-12-13-26-27(19-23)34-20-24(30(35)32-14-16-33(17-15-32)40(2,37)38)18-22-10-6-7-11-25(22)29(34)28(26)21-8-4-3-5-9-21;1-31-26(30)18-11-12-21-22(14-18)27-15-19(25(28)29)13-17-9-5-6-10-20(17)24(27)23(21)16-7-3-2-4-8-16/h6-7,10-13,18-19,21H,3-5,8-9,14-17,20H2,1-2H3;5-6,9-14,16H,2-4,7-8,15H2,1H3,(H,28,29).
What are the key properties of 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 977.19 g/mol, XLogP of 10.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 159165720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).