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

C34H30N2O3 — CID 10459140

IUPAC4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCC(C)Oc1cc2c(cc1-c1ccccc1)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2
InChIInChI=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)
InChIKeyDYEHZDGCVPAPGS-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.52
Rot. Bonds7

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 Name4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
PubChem CID10459140
Molecular FormulaC34H30N2O3
Molecular Weight514.63 g/mol
Exact Mass514.23
IUPAC Name4-[7-phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCC(C)Oc1cc2c(cc1-c1ccccc1)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2
InChIInChI=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)
InChIKeyDYEHZDGCVPAPGS-UHFFFAOYSA-N
XLogP7.52
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).