4-[bis(1H-indol-3-yl)methyl]benzoic acid

C24H18N2O2 — CID 4292821

IUPAC4-[bis(1H-indol-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H18N2O2/c27-24(28)16-11-9-15(10-12-16)23(19-13-25-21-7-3-1-5-17(19)21)20-14-26-22-8-4-2-6-18(20)22/h1-14,23,25-26H,(H,27,28)
InChIKeyVTFCQWOMTBAWJM-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.53
Rot. Bonds4

About 4-[bis(1H-indol-3-yl)methyl]benzoic acid

4-[bis(1H-indol-3-yl)methyl]benzoic acid (PubChem CID 4292821) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[bis(1H-indol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[bis(1H-indol-3-yl)methyl]benzoic acid
PubChem CID4292821
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name4-[bis(1H-indol-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H18N2O2/c27-24(28)16-11-9-15(10-12-16)23(19-13-25-21-7-3-1-5-17(19)21)20-14-26-22-8-4-2-6-18(20)22/h1-14,23,25-26H,(H,27,28)
InChIKeyVTFCQWOMTBAWJM-UHFFFAOYSA-N
XLogP5.53
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1H-indol-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[bis(1H-indol-3-yl)methyl]benzoic acid (CID 4292821) is 4-[bis(1H-indol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[bis(1H-indol-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[bis(1H-indol-3-yl)methyl]benzoic acid is O=C(O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[bis(1H-indol-3-yl)methyl]benzoic acid?
The InChIKey is VTFCQWOMTBAWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2/c27-24(28)16-11-9-15(10-12-16)23(19-13-25-21-7-3-1-5-17(19)21)20-14-26-22-8-4-2-6-18(20)22/h1-14,23,25-26H,(H,27,28).
What are the key properties of 4-[bis(1H-indol-3-yl)methyl]benzoic acid?
4-[bis(1H-indol-3-yl)methyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1H-indol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 4292821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).