3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid

C25H18N2O4 — CID 2966039

IUPAC3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-24(29)22-20(15-10-4-6-12-17(15)26-22)19(14-8-2-1-3-9-14)21-16-11-5-7-13-18(16)27-23(21)25(30)31/h1-13,19,26-27H,(H,28,29)(H,30,31)
InChIKeyKTIFDJICFDDONZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.23
Rot. Bonds5

About 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid

3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid (PubChem CID 2966039) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid
PubChem CID2966039
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-24(29)22-20(15-10-4-6-12-17(15)26-22)19(14-8-2-1-3-9-14)21-16-11-5-7-13-18(16)27-23(21)25(30)31/h1-13,19,26-27H,(H,28,29)(H,30,31)
InChIKeyKTIFDJICFDDONZ-UHFFFAOYSA-N
XLogP5.23
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.23
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)-phenylmethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid (CID 2966039) is 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid?
The InChIKey is KTIFDJICFDDONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c28-24(29)22-20(15-10-4-6-12-17(15)26-22)19(14-8-2-1-3-9-14)21-16-11-5-7-13-18(16)27-23(21)25(30)31/h1-13,19,26-27H,(H,28,29)(H,30,31).
What are the key properties of 3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid?
3-[(2-carboxy-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 5.23, 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)-phenylmethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2966039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).