4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid

C29H27FN2O4 — CID 157053209

IUPAC4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C29H27FN2O4/c1-17(2)28-27(23-9-4-18(29(33)34)14-26(23)36-11-10-35-3)24-12-19-15-31-16-20(19)13-25(24)32(28)22-7-5-21(30)6-8-22/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,33,34)
InChIKeyNERQZOKCANCVNV-UHFFFAOYSA-N
MW486.54 g/mol
LogP6.22
Rot. Bonds8

About 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid

4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid (PubChem CID 157053209) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid
PubChem CID157053209
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C29H27FN2O4/c1-17(2)28-27(23-9-4-18(29(33)34)14-26(23)36-11-10-35-3)24-12-19-15-31-16-20(19)13-25(24)32(28)22-7-5-21(30)6-8-22/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,33,34)
InChIKeyNERQZOKCANCVNV-UHFFFAOYSA-N
XLogP6.22
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)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

Related Compounds

2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 158543430
5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
CID 157342629
5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylpyridine-2-carboxylic acid
CID 158152956
4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 159142490
methane;2,2,3,3-tetradeuterio-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
CID 160662497
4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 157357377
5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
CID 157293236
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
CID 155285185
3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
CID 162081820
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
2-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanamide
CID 157297964
4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318021

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid (CID 157053209) is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid is COCCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid?
The InChIKey is NERQZOKCANCVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-17(2)28-27(23-9-4-18(29(33)34)14-26(23)36-11-10-35-3)24-12-19-15-31-16-20(19)13-25(24)32(28)22-7-5-21(30)6-8-22/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,33,34).
What are the key properties of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid?
4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid has a molecular weight of 486.54 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 157053209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).