1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

C35H39N5O3 — CID 22067135

IUPAC1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCN(CCOC(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C35H39N5O3/c41-35(42)30-12-13-32-31(25-39-17-14-36-27-39)26-40(33(32)24-30)16-7-15-37-18-20-38(21-19-37)22-23-43-34(28-8-3-1-4-9-28)29-10-5-2-6-11-29/h1-6,8-14,17,24,26-27,34H,7,15-16,18-23,25H2,(H,41,42)
InChIKeyKMAFJJKNZKXDGQ-UHFFFAOYSA-N
MW577.73 g/mol
LogP5.40
Rot. Bonds13

About 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (PubChem CID 22067135) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
PubChem CID22067135
Molecular FormulaC35H39N5O3
Molecular Weight577.73 g/mol
Exact Mass577.31
IUPAC Name1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCN(CCOC(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C35H39N5O3/c41-35(42)30-12-13-32-31(25-39-17-14-36-27-39)26-40(33(32)24-30)16-7-15-37-18-20-38(21-19-37)22-23-43-34(28-8-3-1-4-9-28)29-10-5-2-6-11-29/h1-6,8-14,17,24,26-27,34H,7,15-16,18-23,25H2,(H,41,42)
InChIKeyKMAFJJKNZKXDGQ-UHFFFAOYSA-N
XLogP5.40
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (CID 22067135) is 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(Cn3ccnc3)cn(CCCN3CCN(CCOC(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The InChIKey is KMAFJJKNZKXDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c41-35(42)30-12-13-32-31(25-39-17-14-36-27-39)26-40(33(32)24-30)16-7-15-37-18-20-38(21-19-37)22-23-43-34(28-8-3-1-4-9-28)29-10-5-2-6-11-29/h1-6,8-14,17,24,26-27,34H,7,15-16,18-23,25H2,(H,41,42).
What are the key properties of 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid has a molecular weight of 577.73 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 22067135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).