3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid

C30H27NO3 — CID 143552989

IUPAC3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid
SMILESCOc1cccc(-c2cc3c(n2-c2cccc(C(=O)O)c2)CCc2cc(C4CCC4)ccc2-3)c1
InChIInChI=1S/C30H27NO3/c1-34-25-10-4-7-22(17-25)29-18-27-26-13-11-20(19-5-2-6-19)15-21(26)12-14-28(27)31(29)24-9-3-8-23(16-24)30(32)33/h3-4,7-11,13,15-19H,2,5-6,12,14H2,1H3,(H,32,33)
InChIKeyZMXJUISIGGAMEO-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.88
Rot. Bonds5

About 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid

3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid (PubChem CID 143552989) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid
PubChem CID143552989
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid
SMILESCOc1cccc(-c2cc3c(n2-c2cccc(C(=O)O)c2)CCc2cc(C4CCC4)ccc2-3)c1
InChIInChI=1S/C30H27NO3/c1-34-25-10-4-7-22(17-25)29-18-27-26-13-11-20(19-5-2-6-19)15-21(26)12-14-28(27)31(29)24-9-3-8-23(16-24)30(32)33/h3-4,7-11,13,15-19H,2,5-6,12,14H2,1H3,(H,32,33)
InChIKeyZMXJUISIGGAMEO-UHFFFAOYSA-N
XLogP6.88
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid?
The IUPAC name of 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid (CID 143552989) is 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid.
What is the SMILES notation for 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid?
The canonical SMILES for 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid is COc1cccc(-c2cc3c(n2-c2cccc(C(=O)O)c2)CCc2cc(C4CCC4)ccc2-3)c1.
What is the InChIKey of 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid?
The InChIKey is ZMXJUISIGGAMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-34-25-10-4-7-22(17-25)29-18-27-26-13-11-20(19-5-2-6-19)15-21(26)12-14-28(27)31(29)24-9-3-8-23(16-24)30(32)33/h3-4,7-11,13,15-19H,2,5-6,12,14H2,1H3,(H,32,33).
What are the key properties of 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid?
3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid is sourced from PubChem (CID 143552989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).