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

C28H25FN2O4 — CID 158078867

IUPAC4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OCCO)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H25FN2O4/c1-16(2)27-26(22-8-3-17(28(33)34)13-25(22)35-10-9-32)23-11-18-14-30-15-19(18)12-24(23)31(27)21-6-4-20(29)5-7-21/h3-8,11-13,15-16,32H,9-10,14H2,1-2H3,(H,33,34)
InChIKeyFMRYTLAWZJOQBE-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.56
Rot. Bonds7

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

4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid (PubChem CID 158078867) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid
PubChem CID158078867
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OCCO)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H25FN2O4/c1-16(2)27-26(22-8-3-17(28(33)34)13-25(22)35-10-9-32)23-11-18-14-30-15-19(18)12-24(23)31(27)21-6-4-20(29)5-7-21/h3-8,11-13,15-16,32H,9-10,14H2,1-2H3,(H,33,34)
InChIKeyFMRYTLAWZJOQBE-UHFFFAOYSA-N
XLogP5.56
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500
2-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxymethyl)-benzoic acid
CID 10550471
2-(1-Benzyl-3-carbamoylmethyl-2-ethyl-1H-indol-5-yloxymethyl)-benzoic acid
CID 10623063
14-Cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 11994884
4-(1-Benzhydryl-5-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373357
4-(1-Benzhydryl-5-fluoro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373374
14-Cyclohexyl-3-methoxy-6-methyl-5,6,7,8-tetrahydroindolo[2,1-a][2,5]-benzodiazocine-11-carboxylic acid
CID 42640442
(7S)-14-Cyclohexyl-7-[2-(dimethylamino)ethoxy]-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994680
(7R)-14-Cyclohexyl-7-[2-(dimethylamino)ethoxy]-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994681
3-[[6-[3-[(3-Carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid
CID 53345607
2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
CID 56671851
2-(4-Benzyloxyphenyl)-3-cyclohexyl-1-methyl-indole-6-carboxylic acid
CID 11453453

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-hydroxyethoxy)benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid (CID 158078867) is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)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-hydroxyethoxy)benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2OCCO)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid?
The InChIKey is FMRYTLAWZJOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-16(2)27-26(22-8-3-17(28(33)34)13-25(22)35-10-9-32)23-11-18-14-30-15-19(18)12-24(23)31(27)21-6-4-20(29)5-7-21/h3-8,11-13,15-16,32H,9-10,14H2,1-2H3,(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-hydroxyethoxy)benzoic acid?
4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(2-hydroxyethoxy)benzoic acid has a molecular weight of 472.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 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-hydroxyethoxy)benzoic acid is sourced from PubChem (CID 158078867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).