5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid

C25H17ClN2O7 — CID 90940249

IUPAC5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C)c(C3C(=O)C(=O)C(c4c(C(=O)O)[nH]c5ccc(Cl)cc45)C(=O)C3=O)c2c1
InChIInChI=1S/C25H17ClN2O7/c1-9-16(13-8-11(35-2)4-6-14(13)27-9)18-21(29)23(31)19(24(32)22(18)30)17-12-7-10(26)3-5-15(12)28-20(17)25(33)34/h3-8,18-19,27-28H,1-2H3,(H,33,34)
InChIKeyQAXOLFUESNHWQN-UHFFFAOYSA-N
MW492.87 g/mol
LogP3.48
Rot. Bonds4

About 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid

5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid (PubChem CID 90940249) has the molecular formula C25H17ClN2O7 and a molecular weight of 492.87 g/mol. Its IUPAC name is 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid
PubChem CID90940249
Molecular FormulaC25H17ClN2O7
Molecular Weight492.87 g/mol
Exact Mass492.07
IUPAC Name5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C)c(C3C(=O)C(=O)C(c4c(C(=O)O)[nH]c5ccc(Cl)cc45)C(=O)C3=O)c2c1
InChIInChI=1S/C25H17ClN2O7/c1-9-16(13-8-11(35-2)4-6-14(13)27-9)18-21(29)23(31)19(24(32)22(18)30)17-12-7-10(26)3-5-15(12)28-20(17)25(33)34/h3-8,18-19,27-28H,1-2H3,(H,33,34)
InChIKeyQAXOLFUESNHWQN-UHFFFAOYSA-N
XLogP3.48
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 67794349
3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid
CID 91255155
5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
CID 11545071
4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylic acid
CID 22312003
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
3-chloro-8-methoxy-11,12-dihydroindolo[2,3-a]carbazole
CID 10758096
3-amino-6-methoxy-2-methyl-1H-quinolin-4-one
CID 91619118
3-amino-6-methoxy-2-oxo-1H-quinoline-4-carboxylic acid
CID 115039979
3-acetyl-6-methoxy-2-methyl-1H-quinolin-4-one
CID 139937848
2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoacetyl chloride
CID 11218944

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid (CID 90940249) is 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid is COc1ccc2[nH]c(C)c(C3C(=O)C(=O)C(c4c(C(=O)O)[nH]c5ccc(Cl)cc45)C(=O)C3=O)c2c1.
What is the InChIKey of 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid?
The InChIKey is QAXOLFUESNHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O7/c1-9-16(13-8-11(35-2)4-6-14(13)27-9)18-21(29)23(31)19(24(32)22(18)30)17-12-7-10(26)3-5-15(12)28-20(17)25(33)34/h3-8,18-19,27-28H,1-2H3,(H,33,34).
What are the key properties of 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid has a molecular weight of 492.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90940249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).