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

C27H22F2N2O3 — CID 158850330

IUPAC2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid
SMILESCOc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)ccc(C(=O)O)c1F
InChIInChI=1S/C27H22F2N2O3/c1-14(2)25-23(19-8-9-20(27(32)33)24(29)26(19)34-3)21-10-15-12-30-13-16(15)11-22(21)31(25)18-6-4-17(28)5-7-18/h4-11,13-14H,12H2,1-3H3,(H,32,33)
InChIKeyIZJCZTYQMUWBPO-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.34
Rot. Bonds5

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

2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid (PubChem CID 158850330) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid
PubChem CID158850330
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Name2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid
SMILESCOc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)ccc(C(=O)O)c1F
InChIInChI=1S/C27H22F2N2O3/c1-14(2)25-23(19-8-9-20(27(32)33)24(29)26(19)34-3)21-10-15-12-30-13-16(15)11-22(21)31(25)18-6-4-17(28)5-7-18/h4-11,13-14H,12H2,1-3H3,(H,32,33)
InChIKeyIZJCZTYQMUWBPO-UHFFFAOYSA-N
XLogP6.34
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(1-Benzhydryl-5-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
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4-(1-Benzhydryl-5-fluoro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
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(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid (CID 158850330) is 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid is COc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)ccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid?
The InChIKey is IZJCZTYQMUWBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-14(2)25-23(19-8-9-20(27(32)33)24(29)26(19)34-3)21-10-15-12-30-13-16(15)11-22(21)31(25)18-6-4-17(28)5-7-18/h4-11,13-14H,12H2,1-3H3,(H,32,33).
What are the key properties of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid?
2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid has a molecular weight of 460.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 158850330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).