1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

C34H37N5O2 — CID 10745192

IUPAC1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C34H37N5O2/c40-34(41)29-13-14-31-30(24-37-18-15-35-26-37)25-39(32(31)23-29)17-8-7-16-36-19-21-38(22-20-36)33(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-15,18,23,25-26,33H,7-8,16-17,19-22,24H2,(H,40,41)
InChIKeyGTSHWHKWHLBOCI-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.77
Rot. Bonds11

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

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (PubChem CID 10745192) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
PubChem CID10745192
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C34H37N5O2/c40-34(41)29-13-14-31-30(24-37-18-15-35-26-37)25-39(32(31)23-29)17-8-7-16-36-19-21-38(22-20-36)33(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-15,18,23,25-26,33H,7-8,16-17,19-22,24H2,(H,40,41)
InChIKeyGTSHWHKWHLBOCI-UHFFFAOYSA-N
XLogP5.77
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (CID 10745192) is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(Cn3ccnc3)cn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The InChIKey is GTSHWHKWHLBOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2/c40-34(41)29-13-14-31-30(24-37-18-15-35-26-37)25-39(32(31)23-29)17-8-7-16-36-19-21-38(22-20-36)33(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-15,18,23,25-26,33H,7-8,16-17,19-22,24H2,(H,40,41).
What are the key properties of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 10745192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).