ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate

C35H39N5O2 — CID 19434322

IUPACethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C35H39N5O2/c1-2-42-35(41)30-14-15-32-31(25-38-19-16-36-27-38)26-40(33(32)24-30)18-9-17-37-20-22-39(23-21-37)34(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-16,19,24,26-27,34H,2,9,17-18,20-23,25H2,1H3
InChIKeyALARFDROROZICU-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.86
Rot. Bonds11

About ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate

ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate (PubChem CID 19434322) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate
PubChem CID19434322
Molecular FormulaC35H39N5O2
Molecular Weight561.73 g/mol
Exact Mass561.31
IUPAC Nameethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C35H39N5O2/c1-2-42-35(41)30-14-15-32-31(25-38-19-16-36-27-38)26-40(33(32)24-30)18-9-17-37-20-22-39(23-21-37)34(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-16,19,24,26-27,34H,2,9,17-18,20-23,25H2,1H3
InChIKeyALARFDROROZICU-UHFFFAOYSA-N
XLogP5.86
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
The IUPAC name of ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate (CID 19434322) is ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate is CCOC(=O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
The InChIKey is ALARFDROROZICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-2-42-35(41)30-14-15-32-31(25-38-19-16-36-27-38)26-40(33(32)24-30)18-9-17-37-20-22-39(23-21-37)34(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-16,19,24,26-27,34H,2,9,17-18,20-23,25H2,1H3.
What are the key properties of ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylate is sourced from PubChem (CID 19434322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).