4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid

C34H30N2O3 — CID 10459140

About 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid

4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (PubChem CID 10459140) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
• PubChem CID: 10459140
• Molecular Formula: C34H30N2O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.23
• IUPAC Name: 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
• SMILES: CC(C)Oc1cc2c(cc1-c1ccccc1)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2
• InChI: InChI=1S/C34H30N2O3/c1-22(2)39-32-18-30-27(17-29(32)24-8-4-3-5-9-24)14-15-28-31(25-10-12-26(13-11-25)34(37)38)21-36(33(28)30)20-23-7-6-16-35-19-23/h3-13,16-19,21-22H,14-15,20H2,1-2H3,(H,37,38)
• InChIKey: DYEHZDGCVPAPGS-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?

The IUPAC name of 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (CID 10459140) is 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid.

What is the SMILES notation for 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?

The canonical SMILES for 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is CC(C)Oc1cc2c(cc1-c1ccccc1)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2.

What is the InChIKey of 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?

The InChIKey is DYEHZDGCVPAPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3/c1-22(2)39-32-18-30-27(17-29(32)24-8-4-3-5-9-24)14-15-28-31(25-10-12-26(13-11-25)34(37)38)21-36(33(28)30)20-23-7-6-16-35-19-23/h3-13,16-19,21-22H,14-15,20H2,1-2H3,(H,37,38).

What are the key properties of 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?

4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid has a molecular weight of 514.63 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10459140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).