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

C35H39N5O3 — CID 19434329

IUPAC1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESCC(OC(c1ccccc1)c1ccccc1)N1CCN(CCCn2cc(Cn3ccnc3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C35H39N5O3/c1-27(43-34(28-9-4-2-5-10-28)29-11-6-3-7-12-29)39-21-19-37(20-22-39)16-8-17-40-25-31(24-38-18-15-36-26-38)32-14-13-30(35(41)42)23-33(32)40/h2-7,9-15,18,23,25-27,34H,8,16-17,19-22,24H2,1H3,(H,41,42)
InChIKeyHBXIHXAWIIGKBX-UHFFFAOYSA-N
MW577.73 g/mol
LogP5.74
Rot. Bonds12

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

1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (PubChem CID 19434329) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
PubChem CID19434329
Molecular FormulaC35H39N5O3
Molecular Weight577.73 g/mol
Exact Mass577.31
IUPAC Name1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESCC(OC(c1ccccc1)c1ccccc1)N1CCN(CCCn2cc(Cn3ccnc3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C35H39N5O3/c1-27(43-34(28-9-4-2-5-10-28)29-11-6-3-7-12-29)39-21-19-37(20-22-39)16-8-17-40-25-31(24-38-18-15-36-26-38)32-14-13-30(35(41)42)23-33(32)40/h2-7,9-15,18,23,25-27,34H,8,16-17,19-22,24H2,1H3,(H,41,42)
InChIKeyHBXIHXAWIIGKBX-UHFFFAOYSA-N
XLogP5.74
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (CID 19434329) is 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is CC(OC(c1ccccc1)c1ccccc1)N1CCN(CCCn2cc(Cn3ccnc3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The InChIKey is HBXIHXAWIIGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-27(43-34(28-9-4-2-5-10-28)29-11-6-3-7-12-29)39-21-19-37(20-22-39)16-8-17-40-25-31(24-38-18-15-36-26-38)32-14-13-30(35(41)42)23-33(32)40/h2-7,9-15,18,23,25-27,34H,8,16-17,19-22,24H2,1H3,(H,41,42).
What are the key properties of 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid has a molecular weight of 577.73 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 19434329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).