6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid

C30H19Cl2FN2O2 — CID 127035701

IUPAC6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H19Cl2FN2O2/c31-19-9-5-17(6-10-19)16-35-25-4-2-1-3-23(25)26(18-7-12-21(33)13-8-18)29(35)27-22-14-11-20(32)15-24(22)34-28(27)30(36)37/h1-15,34H,16H2,(H,36,37)
InChIKeyLVIYPTZKDQNSNO-UHFFFAOYSA-N
MW529.40 g/mol
LogP8.65
Rot. Bonds5

About 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid

6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid (PubChem CID 127035701) has the molecular formula C30H19Cl2FN2O2 and a molecular weight of 529.40 g/mol. Its IUPAC name is 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid
PubChem CID127035701
Molecular FormulaC30H19Cl2FN2O2
Molecular Weight529.40 g/mol
Exact Mass528.08
IUPAC Name6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H19Cl2FN2O2/c31-19-9-5-17(6-10-19)16-35-25-4-2-1-3-23(25)26(18-7-12-21(33)13-8-18)29(35)27-22-14-11-20(32)15-24(22)34-28(27)30(36)37/h1-15,34H,16H2,(H,36,37)
InChIKeyLVIYPTZKDQNSNO-UHFFFAOYSA-N
XLogP8.65
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid (CID 127035701) is 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid?
The InChIKey is LVIYPTZKDQNSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl2FN2O2/c31-19-9-5-17(6-10-19)16-35-25-4-2-1-3-23(25)26(18-7-12-21(33)13-8-18)29(35)27-22-14-11-20(32)15-24(22)34-28(27)30(36)37/h1-15,34H,16H2,(H,36,37).
What are the key properties of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid?
6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid has a molecular weight of 529.40 g/mol, XLogP of 8.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 127035701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).