2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid

C22H22N2O2 — CID 10641320

IUPAC2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O2/c1-14(2)11-22(21(25)26,17-12-23-19-9-5-3-7-15(17)19)18-13-24-20-10-6-4-8-16(18)20/h3-10,12-14,23-24H,11H2,1-2H3,(H,25,26)
InChIKeyWVXVAVCGGZLUNU-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.07
Rot. Bonds5

About 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid

2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid (PubChem CID 10641320) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid
PubChem CID10641320
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O2/c1-14(2)11-22(21(25)26,17-12-23-19-9-5-3-7-15(17)19)18-13-24-20-10-6-4-8-16(18)20/h3-10,12-14,23-24H,11H2,1-2H3,(H,25,26)
InChIKeyWVXVAVCGGZLUNU-UHFFFAOYSA-N
XLogP5.07
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid?
The IUPAC name of 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid (CID 10641320) is 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid?
The InChIKey is WVXVAVCGGZLUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-14(2)11-22(21(25)26,17-12-23-19-9-5-3-7-15(17)19)18-13-24-20-10-6-4-8-16(18)20/h3-10,12-14,23-24H,11H2,1-2H3,(H,25,26).
What are the key properties of 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid?
2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid is sourced from PubChem (CID 10641320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).