4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C29H25FN2O3 — CID 160972460

IUPAC4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC1=NCc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21
InChIInChI=1S/C29H25FN2O3/c1-17-24-15-26-25(14-21(24)16-31-17)27(18-2-4-20(5-3-18)29(33)34)28(19-10-12-35-13-11-19)32(26)23-8-6-22(30)7-9-23/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,34)
InChIKeySYLAJCKUJOBTGW-UHFFFAOYSA-N
MW468.53 g/mol
LogP6.35
Rot. Bonds4

About 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 160972460) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID160972460
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Name4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC1=NCc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21
InChIInChI=1S/C29H25FN2O3/c1-17-24-15-26-25(14-21(24)16-31-17)27(18-2-4-20(5-3-18)29(33)34)28(19-10-12-35-13-11-19)32(26)23-8-6-22(30)7-9-23/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,34)
InChIKeySYLAJCKUJOBTGW-UHFFFAOYSA-N
XLogP6.35
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 155734743
CID 155734743
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
CID 155285204
(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155318290
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 166780301
4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755136
1-(4-fluorophenyl)-2-(oxan-4-yl)-3-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[3,4-f]indole
CID 158446265
[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-1-yl)methanone
CID 155383951
2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 158535290

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 160972460) is 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CC1=NCc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21.
What is the InChIKey of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is SYLAJCKUJOBTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-17-24-15-26-25(14-21(24)16-31-17)27(18-2-4-20(5-3-18)29(33)34)28(19-10-12-35-13-11-19)32(26)23-8-6-22(30)7-9-23/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,34).
What are the key properties of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 468.53 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 160972460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).