3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid

C28H22N2O2 — CID 143553015

IUPAC3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cccnc3)cc3c4ccc(C5CCC5)cc4ccc32)c1
InChIInChI=1S/C28H22N2O2/c31-28(32)21-6-2-8-23(15-21)30-26-12-10-20-14-19(18-4-1-5-18)9-11-24(20)25(26)16-27(30)22-7-3-13-29-17-22/h2-3,6-18H,1,4-5H2,(H,31,32)
InChIKeyQJCCJOPUNOOXTM-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.81
Rot. Bonds4

About 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid

3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid (PubChem CID 143553015) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid
PubChem CID143553015
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cccnc3)cc3c4ccc(C5CCC5)cc4ccc32)c1
InChIInChI=1S/C28H22N2O2/c31-28(32)21-6-2-8-23(15-21)30-26-12-10-20-14-19(18-4-1-5-18)9-11-24(20)25(26)16-27(30)22-7-3-13-29-17-22/h2-3,6-18H,1,4-5H2,(H,31,32)
InChIKeyQJCCJOPUNOOXTM-UHFFFAOYSA-N
XLogP6.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid?
The IUPAC name of 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid (CID 143553015) is 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid.
What is the SMILES notation for 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid?
The canonical SMILES for 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid is O=C(O)c1cccc(-n2c(-c3cccnc3)cc3c4ccc(C5CCC5)cc4ccc32)c1.
What is the InChIKey of 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid?
The InChIKey is QJCCJOPUNOOXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2/c31-28(32)21-6-2-8-23(15-21)30-26-12-10-20-14-19(18-4-1-5-18)9-11-24(20)25(26)16-27(30)22-7-3-13-29-17-22/h2-3,6-18H,1,4-5H2,(H,31,32).
What are the key properties of 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid?
3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid has a molecular weight of 418.50 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclobutyl-2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid is sourced from PubChem (CID 143553015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).