methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate

C17H15FN2O2 — CID 71573464

IUPACmethyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(C)c2ccc(F)cc2)[nH]c2ccccc12
InChIInChI=1S/C17H15FN2O2/c1-20(12-9-7-11(18)8-10-12)16-15(17(21)22-2)13-5-3-4-6-14(13)19-16/h3-10,19H,1-2H3
InChIKeyCDEWJWHQCRQMIZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.86
Rot. Bonds3

About methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate

methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate (PubChem CID 71573464) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate
PubChem CID71573464
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Namemethyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(C)c2ccc(F)cc2)[nH]c2ccccc12
InChIInChI=1S/C17H15FN2O2/c1-20(12-9-7-11(18)8-10-12)16-15(17(21)22-2)13-5-3-4-6-14(13)19-16/h3-10,19H,1-2H3
InChIKeyCDEWJWHQCRQMIZ-UHFFFAOYSA-N
XLogP3.86
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Substituted indole-3-carboxylate, 28
CID 44157331
2-Substituted indole-3-carboxylate, 27f
CID 44158012
2-Substituted indole-3-carboxylate, 27h
CID 44158013
2-Substituted indole-3-carboxylate, 27c
CID 42637235
2-Substituted indole-3-carboxylate, 27a
CID 42637527
2-Substituted indole-3-carboxylate, 27b
CID 44157558
2-Substituted indole-3-carboxylate, 27d
CID 44158011
methyl 11-[3-(dimethylamino)propylimino]-5-methyl-6H-indolo[2,3-b]quinoline-9-carboxylate
CID 136219267
Methyl 11-(3-aminopropylamino)-5-methyl-5h-indolo[2,3-b]quinoline-9-carboxylate
CID 136224867
methyl 11-(4-aminobutylimino)-5-methyl-6H-indolo[2,3-b]quinoline-9-carboxylate
CID 136224868
methyl 11-[2-(dimethylamino)ethylimino]-5-methyl-6H-indolo[2,3-b]quinoline-9-carboxylate
CID 136224869
Phaitanthrin E
CID 24970645

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate (CID 71573464) is methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate is COC(=O)c1c(N(C)c2ccc(F)cc2)[nH]c2ccccc12.
What is the InChIKey of methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate?
The InChIKey is CDEWJWHQCRQMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-20(12-9-7-11(18)8-10-12)16-15(17(21)22-2)13-5-3-4-6-14(13)19-16/h3-10,19H,1-2H3.
What are the key properties of methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate?
methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate is sourced from PubChem (CID 71573464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).