3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid

C25H16ClFN2O4 — CID 2965996

IUPAC3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(c1c(F)cccc1Cl)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C25H16ClFN2O4/c26-14-8-5-9-15(27)20(14)21(18-12-6-1-3-10-16(12)28-22(18)24(30)31)19-13-7-2-4-11-17(13)29-23(19)25(32)33/h1-11,21,28-29H,(H,30,31)(H,32,33)
InChIKeyNZTSBRGJMKIXKW-UHFFFAOYSA-N
MW462.86 g/mol
LogP6.02
Rot. Bonds5

About 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid

3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid (PubChem CID 2965996) has the molecular formula C25H16ClFN2O4 and a molecular weight of 462.86 g/mol. Its IUPAC name is 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
PubChem CID2965996
Molecular FormulaC25H16ClFN2O4
Molecular Weight462.86 g/mol
Exact Mass462.08
IUPAC Name3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(c1c(F)cccc1Cl)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C25H16ClFN2O4/c26-14-8-5-9-15(27)20(14)21(18-12-6-1-3-10-16(12)28-22(18)24(30)31)19-13-7-2-4-11-17(13)29-23(19)25(32)33/h1-11,21,28-29H,(H,30,31)(H,32,33)
InChIKeyNZTSBRGJMKIXKW-UHFFFAOYSA-N
XLogP6.02
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid (CID 2965996) is 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1C(c1c(F)cccc1Cl)c1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is NZTSBRGJMKIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O4/c26-14-8-5-9-15(27)20(14)21(18-12-6-1-3-10-16(12)28-22(18)24(30)31)19-13-7-2-4-11-17(13)29-23(19)25(32)33/h1-11,21,28-29H,(H,30,31)(H,32,33).
What are the key properties of 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid?
3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 462.86 g/mol, XLogP of 6.02, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxy-1H-indol-3-yl)-(2-chloro-6-fluorophenyl)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2965996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).