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

C27H21ClN2O6 — CID 91255155

IUPAC3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESCCCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(C(=O)O)[nH]c3ccc(Cl)cc23)C(=O)C1=O
InChIInChI=1S/C27H21ClN2O6/c1-2-3-7-17-18(13-6-4-5-8-15(13)29-17)20-23(31)25(33)21(26(34)24(20)32)19-14-11-12(28)9-10-16(14)30-22(19)27(35)36/h4-6,8-11,20-21,29-30H,2-3,7H2,1H3,(H,35,36)
InChIKeyIUZWNKMGEOPHCP-UHFFFAOYSA-N
MW504.93 g/mol
LogP4.50
Rot. Bonds6

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

3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid (PubChem CID 91255155) has the molecular formula C27H21ClN2O6 and a molecular weight of 504.93 g/mol. Its IUPAC name is 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid
PubChem CID91255155
Molecular FormulaC27H21ClN2O6
Molecular Weight504.93 g/mol
Exact Mass504.11
IUPAC Name3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESCCCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(C(=O)O)[nH]c3ccc(Cl)cc23)C(=O)C1=O
InChIInChI=1S/C27H21ClN2O6/c1-2-3-7-17-18(13-6-4-5-8-15(13)29-17)20-23(31)25(33)21(26(34)24(20)32)19-14-11-12(28)9-10-16(14)30-22(19)27(35)36/h4-6,8-11,20-21,29-30H,2-3,7H2,1H3,(H,35,36)
InChIKeyIUZWNKMGEOPHCP-UHFFFAOYSA-N
XLogP4.50
TPSA137.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid
CID 57307773
5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid
CID 90940249
3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone
CID 57020292
2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090
3-pentoxy-1H-indole-2-carboxylic acid
CID 174363847
5-chloro-3-fluoro-1H-indole-2-carboxylic acid
CID 22934792
N-benzyl-5-chloro-N-ethyl-3-methyl-1H-indole-2-carboxamide
CID 113204705
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid
CID 70566022
2-(2-aminoethyl)-1H-indole-3-carboxylic acid
CID 105456001
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid (CID 91255155) is 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid is CCCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(C(=O)O)[nH]c3ccc(Cl)cc23)C(=O)C1=O.
What is the InChIKey of 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid?
The InChIKey is IUZWNKMGEOPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O6/c1-2-3-7-17-18(13-6-4-5-8-15(13)29-17)20-23(31)25(33)21(26(34)24(20)32)19-14-11-12(28)9-10-16(14)30-22(19)27(35)36/h4-6,8-11,20-21,29-30H,2-3,7H2,1H3,(H,35,36).
What are the key properties of 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid?
3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid has a molecular weight of 504.93 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 91255155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).