2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid

C36H33BrN2O3 — CID 177376163

IUPAC2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid
SMILESC/C(=C(\c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1cccc(Br)c1
InChIInChI=1S/C36H33BrN2O3/c1-25(28-13-10-14-29(37)23-28)34(26-11-4-2-5-12-26)27-17-19-30(20-18-27)38-21-8-3-9-22-39-24-32(35(40)36(41)42)31-15-6-7-16-33(31)39/h2,4-7,10-20,23-24,38H,3,8-9,21-22H2,1H3,(H,41,42)/b34-25-
InChIKeyTUCCVGDUDWVUCP-NQUVTRGKSA-N
MW621.58 g/mol
LogP8.93
Rot. Bonds12

About 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid

2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 177376163) has the molecular formula C36H33BrN2O3 and a molecular weight of 621.58 g/mol. Its IUPAC name is 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid
PubChem CID177376163
Molecular FormulaC36H33BrN2O3
Molecular Weight621.58 g/mol
Exact Mass620.17
IUPAC Name2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid
SMILESC/C(=C(\c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1cccc(Br)c1
InChIInChI=1S/C36H33BrN2O3/c1-25(28-13-10-14-29(37)23-28)34(26-11-4-2-5-12-26)27-17-19-30(20-18-27)38-21-8-3-9-22-39-24-32(35(40)36(41)42)31-15-6-7-16-33(31)39/h2,4-7,10-20,23-24,38H,3,8-9,21-22H2,1H3,(H,41,42)/b34-25-
InChIKeyTUCCVGDUDWVUCP-NQUVTRGKSA-N
XLogP8.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid (CID 177376163) is 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid is C/C(=C(\c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1cccc(Br)c1.
What is the InChIKey of 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is TUCCVGDUDWVUCP-NQUVTRGKSA-N. The full InChI is InChI=1S/C36H33BrN2O3/c1-25(28-13-10-14-29(37)23-28)34(26-11-4-2-5-12-26)27-17-19-30(20-18-27)38-21-8-3-9-22-39-24-32(35(40)36(41)42)31-15-6-7-16-33(31)39/h2,4-7,10-20,23-24,38H,3,8-9,21-22H2,1H3,(H,41,42)/b34-25-.
What are the key properties of 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 621.58 g/mol, XLogP of 8.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 177376163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).