3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid

C26H16ClF3N2O4 — CID 155772188

IUPAC3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(Cl)(c3ccc(C(F)(F)F)cc3)c3c[nH]c4cc(C(=O)O)ccc34)c[nH]c2c1
InChIInChI=1S/C26H16ClF3N2O4/c27-25(15-3-5-16(6-4-15)26(28,29)30,19-11-31-21-9-13(23(33)34)1-7-17(19)21)20-12-32-22-10-14(24(35)36)2-8-18(20)22/h1-12,31-32H,(H,33,34)(H,35,36)
InChIKeyWMCKCCMEZRTYEP-UHFFFAOYSA-N
MW512.87 g/mol
LogP6.60
Rot. Bonds5

About 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid

3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid (PubChem CID 155772188) has the molecular formula C26H16ClF3N2O4 and a molecular weight of 512.87 g/mol. Its IUPAC name is 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
PubChem CID155772188
Molecular FormulaC26H16ClF3N2O4
Molecular Weight512.87 g/mol
Exact Mass512.08
IUPAC Name3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(Cl)(c3ccc(C(F)(F)F)cc3)c3c[nH]c4cc(C(=O)O)ccc34)c[nH]c2c1
InChIInChI=1S/C26H16ClF3N2O4/c27-25(15-3-5-16(6-4-15)26(28,29)30,19-11-31-21-9-13(23(33)34)1-7-17(19)21)20-12-32-22-10-14(24(35)36)2-8-18(20)22/h1-12,31-32H,(H,33,34)(H,35,36)
InChIKeyWMCKCCMEZRTYEP-UHFFFAOYSA-N
XLogP6.60
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.87
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1H-indole-6-carboxylic acid
CID 595230
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
US9682968, Example-25a (+)
CID 90466447
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275439
Tmc-205
CID 9794548
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
20-Cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11596221
4-(6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl)benzoic acid
CID 15951514
6-Fluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767831
US20240002339, Example 30
CID 171034140
US9682968, Example-16
CID 90467761

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid (CID 155772188) is 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(C(Cl)(c3ccc(C(F)(F)F)cc3)c3c[nH]c4cc(C(=O)O)ccc34)c[nH]c2c1.
What is the InChIKey of 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The InChIKey is WMCKCCMEZRTYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N2O4/c27-25(15-3-5-16(6-4-15)26(28,29)30,19-11-31-21-9-13(23(33)34)1-7-17(19)21)20-12-32-22-10-14(24(35)36)2-8-18(20)22/h1-12,31-32H,(H,33,34)(H,35,36).
What are the key properties of 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid has a molecular weight of 512.87 g/mol, XLogP of 6.60, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 155772188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).