methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate

C23H18FN3O3 — CID 46380934

IUPACmethyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cc4cc(F)ccc4[nH]3)c2)cc1
InChIInChI=1S/C23H18FN3O3/c1-30-22(28)14-5-8-18(9-6-14)25-23(29)26-19-4-2-3-15(12-19)21-13-16-11-17(24)7-10-20(16)27-21/h2-13,27H,1H3,(H2,25,26,29)
InChIKeyDXSFMNGUPPRFPV-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.40
Rot. Bonds4

About methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate

methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 46380934) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID46380934
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Namemethyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cc4cc(F)ccc4[nH]3)c2)cc1
InChIInChI=1S/C23H18FN3O3/c1-30-22(28)14-5-8-18(9-6-14)25-23(29)26-19-4-2-3-15(12-19)21-13-16-11-17(24)7-10-20(16)27-21/h2-13,27H,1H3,(H2,25,26,29)
InChIKeyDXSFMNGUPPRFPV-UHFFFAOYSA-N
XLogP5.40
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea
CID 46380896
1-[4-(5-fluoro-1H-indol-2-yl)phenyl]-3-(3-methylsulfanylphenyl)urea
CID 46381079
1-[3-(5-chloro-1H-indol-2-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 46380914
N-[3-(5-fluoro-1H-indol-2-yl)phenyl]butanamide
CID 46375026
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
1-(3,5-dimethylphenyl)-3-[4-(5-fluoro-1H-indol-2-yl)phenyl]urea
CID 46381042
1-(2,5-difluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea
CID 46380900
1-(2,4-difluorophenyl)-3-[4-(5-fluoro-1H-indol-2-yl)phenyl]urea
CID 46381076
4-ethoxy-N-[4-(5-fluoro-1H-indol-2-yl)phenyl]benzamide
CID 46334542
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 46381008
1-cyclopentyl-3-[4-(5-fluoro-1H-indol-2-yl)phenyl]urea
CID 46381066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate (CID 46380934) is methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2cccc(-c3cc4cc(F)ccc4[nH]3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is DXSFMNGUPPRFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-30-22(28)14-5-8-18(9-6-14)25-23(29)26-19-4-2-3-15(12-19)21-13-16-11-17(24)7-10-20(16)27-21/h2-13,27H,1H3,(H2,25,26,29).
What are the key properties of methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 403.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-fluoro-1H-indol-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46380934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).