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

C28H25ClN2O3 — CID 10254244

IUPAC4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCC(C)Oc1cc2c(cc1Cl)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2
InChIInChI=1S/C28H25ClN2O3/c1-17(2)34-26-13-23-21(12-25(26)29)9-10-22-24(19-5-7-20(8-6-19)28(32)33)16-31(27(22)23)15-18-4-3-11-30-14-18/h3-8,11-14,16-17H,9-10,15H2,1-2H3,(H,32,33)
InChIKeyLBTWSZMGLRSHAE-UHFFFAOYSA-N
MW472.97 g/mol
LogP6.50
Rot. Bonds6

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

4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (PubChem CID 10254244) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is 4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
PubChem CID10254244
Molecular FormulaC28H25ClN2O3
Molecular Weight472.97 g/mol
Exact Mass472.16
IUPAC Name4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCC(C)Oc1cc2c(cc1Cl)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2
InChIInChI=1S/C28H25ClN2O3/c1-17(2)34-26-13-23-21(12-25(26)29)9-10-22-24(19-5-7-20(8-6-19)28(32)33)16-31(27(22)23)15-18-4-3-11-30-14-18/h3-8,11-14,16-17H,9-10,15H2,1-2H3,(H,32,33)
InChIKeyLBTWSZMGLRSHAE-UHFFFAOYSA-N
XLogP6.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (CID 10254244) is 4-[7-chloro-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-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is CC(C)Oc1cc2c(cc1Cl)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2.
What is the InChIKey of 4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The InChIKey is LBTWSZMGLRSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c1-17(2)34-26-13-23-21(12-25(26)29)9-10-22-24(19-5-7-20(8-6-19)28(32)33)16-31(27(22)23)15-18-4-3-11-30-14-18/h3-8,11-14,16-17H,9-10,15H2,1-2H3,(H,32,33).
What are the key properties of 4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid has a molecular weight of 472.97 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10254244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).