6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid

C29H33NO3 — CID 162356222

IUPAC6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(C)c2c(ccc3ccccc23)N(CCCCCC(=O)O)C1(C)C=Cc1ccc(O)cc1
InChIInChI=1S/C29H33NO3/c1-28(2)27-24-10-7-6-9-22(24)14-17-25(27)30(20-8-4-5-11-26(32)33)29(28,3)19-18-21-12-15-23(31)16-13-21/h6-7,9-10,12-19,31H,4-5,8,11,20H2,1-3H3,(H,32,33)
InChIKeyBHRZMAMKTLARKJ-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.76
Rot. Bonds8

About 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid

6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid (PubChem CID 162356222) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid
PubChem CID162356222
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(C)c2c(ccc3ccccc23)N(CCCCCC(=O)O)C1(C)C=Cc1ccc(O)cc1
InChIInChI=1S/C29H33NO3/c1-28(2)27-24-10-7-6-9-22(24)14-17-25(27)30(20-8-4-5-11-26(32)33)29(28,3)19-18-21-12-15-23(31)16-13-21/h6-7,9-10,12-19,31H,4-5,8,11,20H2,1-3H3,(H,32,33)
InChIKeyBHRZMAMKTLARKJ-UHFFFAOYSA-N
XLogP6.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid (CID 162356222) is 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid is CC1(C)c2c(ccc3ccccc23)N(CCCCCC(=O)O)C1(C)C=Cc1ccc(O)cc1.
What is the InChIKey of 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid?
The InChIKey is BHRZMAMKTLARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-28(2)27-24-10-7-6-9-22(24)14-17-25(27)30(20-8-4-5-11-26(32)33)29(28,3)19-18-21-12-15-23(31)16-13-21/h6-7,9-10,12-19,31H,4-5,8,11,20H2,1-3H3,(H,32,33).
What are the key properties of 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid?
6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 443.59 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-hydroxyphenyl)ethenyl]-1,1,2-trimethylbenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 162356222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).