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

C34H36N4O3 — CID 19434334

IUPAC1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C34H36N4O3/c39-34(40)28-12-13-31-29(23-37-21-16-35-25-37)24-38(32(31)22-28)18-7-17-36-19-14-30(15-20-36)41-33(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-13,16,21-22,24-25,30,33H,7,14-15,17-20,23H2,(H,39,40)
InChIKeyVCDLIAWGWKLSPW-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.24
Rot. Bonds11

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

1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (PubChem CID 19434334) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
PubChem CID19434334
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C34H36N4O3/c39-34(40)28-12-13-31-29(23-37-21-16-35-25-37)24-38(32(31)22-28)18-7-17-36-19-14-30(15-20-36)41-33(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-13,16,21-22,24-25,30,33H,7,14-15,17-20,23H2,(H,39,40)
InChIKeyVCDLIAWGWKLSPW-UHFFFAOYSA-N
XLogP6.24
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (CID 19434334) is 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The InChIKey is VCDLIAWGWKLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c39-34(40)28-12-13-31-29(23-37-21-16-35-25-37)24-38(32(31)22-28)18-7-17-36-19-14-30(15-20-36)41-33(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-13,16,21-22,24-25,30,33H,7,14-15,17-20,23H2,(H,39,40).
What are the key properties of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid has a molecular weight of 548.69 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 19434334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).