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

C30H27FN2O4 — CID 157127265

IUPAC4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OC2CCOC2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C30H27FN2O4/c1-17(2)29-28(24-8-3-18(30(34)35)13-27(24)37-23-9-10-36-16-23)25-11-19-14-32-15-20(19)12-26(25)33(29)22-6-4-21(31)5-7-22/h3-8,11-13,15,17,23H,9-10,14,16H2,1-2H3,(H,34,35)
InChIKeyIILGDRORINTNJD-UHFFFAOYSA-N
MW498.55 g/mol
LogP6.36
Rot. Bonds6

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

4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid (PubChem CID 157127265) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid
PubChem CID157127265
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OC2CCOC2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C30H27FN2O4/c1-17(2)29-28(24-8-3-18(30(34)35)13-27(24)37-23-9-10-36-16-23)25-11-19-14-32-15-20(19)12-26(25)33(29)22-6-4-21(31)5-7-22/h3-8,11-13,15,17,23H,9-10,14,16H2,1-2H3,(H,34,35)
InChIKeyIILGDRORINTNJD-UHFFFAOYSA-N
XLogP6.36
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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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
2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
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CID 145998988
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CID 155520039
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid
CID 155532356
4-(3-Cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid
CID 58437506
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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-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid (CID 157127265) is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)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-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2OC2CCOC2)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-(oxolan-3-yloxy)benzoic acid?
The InChIKey is IILGDRORINTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-17(2)29-28(24-8-3-18(30(34)35)13-27(24)37-23-9-10-36-16-23)25-11-19-14-32-15-20(19)12-26(25)33(29)22-6-4-21(31)5-7-22/h3-8,11-13,15,17,23H,9-10,14,16H2,1-2H3,(H,34,35).
What are the key properties of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid?
4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-(oxolan-3-yloxy)benzoic acid has a molecular weight of 498.55 g/mol, XLogP of 6.36, 6 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-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 157127265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).