[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate

C19H16F3N5O2 — CID 172606728

IUPAC[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate
SMILES[H]/N=C(\O/C(N)=N/CC(=O)NC)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C19H16F3N5O2/c1-25-14(28)8-26-19(24)29-18(23)15-12-6-11(21)7-13(22)17(12)27-16(15)9-2-4-10(20)5-3-9/h2-7,23,27H,8H2,1H3,(H2,24,26)(H,25,28)/b23-18-
InChIKeyIVDBBTSVVYOAQK-NKFKGCMQSA-N
MW403.36 g/mol
LogP2.65
Rot. Bonds4

About [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate

[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate (PubChem CID 172606728) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate.

Molecular Properties

Compound Name[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate
PubChem CID172606728
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate
SMILES[H]/N=C(\O/C(N)=N/CC(=O)NC)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C19H16F3N5O2/c1-25-14(28)8-26-19(24)29-18(23)15-12-6-11(21)7-13(22)17(12)27-16(15)9-2-4-10(20)5-3-9/h2-7,23,27H,8H2,1H3,(H2,24,26)(H,25,28)/b23-18-
InChIKeyIVDBBTSVVYOAQK-NKFKGCMQSA-N
XLogP2.65
TPSA116.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-methylbutanamide
CID 175850685
CID 172606539
CID 172606539
N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
CID 166586096
CID 172606686
CID 172606686
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-hydroxycyclobutyl]methyl]acetamide
CID 162389938
5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbaldehyde;5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbohydrazide;ethane;methoxymethane
CID 172606579
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
3-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]-methylamino]-N-methylpropanamide
CID 172606786
4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
CID 154961012
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175850702
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(1-hydroxypropan-2-yl)carbamate
CID 166585911

Frequently Asked Questions

What is the IUPAC name of [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate?
The IUPAC name of [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate (CID 172606728) is [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate.
What is the SMILES notation for [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate?
The canonical SMILES for [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate is [H]/N=C(\O/C(N)=N/CC(=O)NC)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate?
The InChIKey is IVDBBTSVVYOAQK-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-25-14(28)8-26-19(24)29-18(23)15-12-6-11(21)7-13(22)17(12)27-16(15)9-2-4-10(20)5-3-9/h2-7,23,27H,8H2,1H3,(H2,24,26)(H,25,28)/b23-18-.
What are the key properties of [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate?
[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate has a molecular weight of 403.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate is sourced from PubChem (CID 172606728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).