1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid

C16H17N3O2 — CID 66153645

IUPAC1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid
SMILESCC(C)n1cncc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H17N3O2/c1-11(2)19-10-17-8-14(19)9-18-6-5-12-7-13(16(20)21)3-4-15(12)18/h3-8,10-11H,9H2,1-2H3,(H,20,21)
InChIKeyBQGHJQFUNNSOBA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.17
Rot. Bonds4

About 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid

1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid (PubChem CID 66153645) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid
PubChem CID66153645
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid
SMILESCC(C)n1cncc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H17N3O2/c1-11(2)19-10-17-8-14(19)9-18-6-5-12-7-13(16(20)21)3-4-15(12)18/h3-8,10-11H,9H2,1-2H3,(H,20,21)
InChIKeyBQGHJQFUNNSOBA-UHFFFAOYSA-N
XLogP3.17
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid (CID 66153645) is 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid is CC(C)n1cncc1Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid?
The InChIKey is BQGHJQFUNNSOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(2)19-10-17-8-14(19)9-18-6-5-12-7-13(16(20)21)3-4-15(12)18/h3-8,10-11H,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid?
1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 66153645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).