1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

C28H32N4O2 — CID 10789983

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H32N4O2/c33-28(34)24-7-8-26-25(19-31-16-11-29-21-31)20-32(27(26)18-24)13-4-12-30-14-9-23(10-15-30)17-22-5-2-1-3-6-22/h1-3,5-8,11,16,18,20-21,23H,4,9-10,12-15,17,19H2,(H,33,34)
InChIKeyJHHHXMZNRTUVOY-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.93
Rot. Bonds9

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (PubChem CID 10789983) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
PubChem CID10789983
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H32N4O2/c33-28(34)24-7-8-26-25(19-31-16-11-29-21-31)20-32(27(26)18-24)13-4-12-30-14-9-23(10-15-30)17-22-5-2-1-3-6-22/h1-3,5-8,11,16,18,20-21,23H,4,9-10,12-15,17,19H2,(H,33,34)
InChIKeyJHHHXMZNRTUVOY-UHFFFAOYSA-N
XLogP4.93
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (CID 10789983) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCC(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The InChIKey is JHHHXMZNRTUVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c33-28(34)24-7-8-26-25(19-31-16-11-29-21-31)20-32(27(26)18-24)13-4-12-30-14-9-23(10-15-30)17-22-5-2-1-3-6-22/h1-3,5-8,11,16,18,20-21,23H,4,9-10,12-15,17,19H2,(H,33,34).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid has a molecular weight of 456.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 10789983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).