4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid

C30H28N2O3 — CID 11754188

IUPAC4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCOc2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3
InChIInChI=1S/C30H28N2O3/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)
InChIKeyJVOKQGDMEVUXAX-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.12
Rot. Bonds4

About 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid

4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid (PubChem CID 11754188) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid
PubChem CID11754188
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCOc2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3
InChIInChI=1S/C30H28N2O3/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)
InChIKeyJVOKQGDMEVUXAX-UHFFFAOYSA-N
XLogP6.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-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-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid (CID 11754188) is 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid is CC1(C)CCOc2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3.
What is the InChIKey of 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid?
The InChIKey is JVOKQGDMEVUXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34).
What are the key properties of 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid?
4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 11754188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).