methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate

C20H16FNO3 — CID 135074758

IUPACmethyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)n2ccc3ccccc32)CC1c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3/c1-25-19(24)20(12-16(20)13-6-8-15(21)9-7-13)18(23)22-11-10-14-4-2-3-5-17(14)22/h2-11,16H,12H2,1H3
InChIKeyVOXGUQOWADLYEI-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.77
Rot. Bonds3

About methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate

methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate (PubChem CID 135074758) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate
PubChem CID135074758
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Namemethyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)n2ccc3ccccc32)CC1c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3/c1-25-19(24)20(12-16(20)13-6-8-15(21)9-7-13)18(23)22-11-10-14-4-2-3-5-17(14)22/h2-11,16H,12H2,1H3
InChIKeyVOXGUQOWADLYEI-UHFFFAOYSA-N
XLogP3.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]indol-1-yl]acetic acid
CID 71223571
Methyl (3S)-(+)-3-(1-methylindol-3-yl)butanoate
CID 16217425
4-(1-Acetylindol-3-yl)-7,7-dimethyl-3,4,5,8-tetrahydrochromene-2,6-dione
CID 301269
ethyl 4-(cyclopropylmethyl)-1-[(1-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxylate
CID 16191966
ethyl 3-(2-fluorobenzyl)-1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinecarboxylate
CID 45171559
methyl (1S,5S,6R,8aS)-5-[(5-fluoro-1H-indol-3-yl)methyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 76325158
1-Methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid
CID 13409297
(3S)-(+)-3-(1-Methylindol-3-yl)-3-phenylpropionic acid
CID 814714
ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate
CID 70694894
3-(1-Acetyl-1H-indol-3-yl)propanoic acid
CID 328661
4-[1-(2-methylbenzyl)-1H-indol-3-yl]butanoic acid
CID 6625487
4-[1-(4-fluorobenzyl)-1H-indol-3-yl]butanoic acid
CID 20887554

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate (CID 135074758) is methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate is COC(=O)C1(C(=O)n2ccc3ccccc32)CC1c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is VOXGUQOWADLYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-25-19(24)20(12-16(20)13-6-8-15(21)9-7-13)18(23)22-11-10-14-4-2-3-5-17(14)22/h2-11,16H,12H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate?
methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-1-(indole-1-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 135074758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).