4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole

C21H12ClF2N3O — CID 176852395

IUPAC4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3[nH]ccc3c2Cc2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C21H12ClF2N3O/c1-25-20-9-14(4-5-17(20)23)28-21-16(8-13-3-2-12(22)11-27-13)15-6-7-26-19(15)10-18(21)24/h2-7,9-11,26H,8H2
InChIKeyYMLRDQMRJSRPDH-UHFFFAOYSA-N
MW395.80 g/mol
LogP6.43
Rot. Bonds4

About 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole

4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole (PubChem CID 176852395) has the molecular formula C21H12ClF2N3O and a molecular weight of 395.80 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole
PubChem CID176852395
Molecular FormulaC21H12ClF2N3O
Molecular Weight395.80 g/mol
Exact Mass395.06
IUPAC Name4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3[nH]ccc3c2Cc2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C21H12ClF2N3O/c1-25-20-9-14(4-5-17(20)23)28-21-16(8-13-3-2-12(22)11-27-13)15-6-7-26-19(15)10-18(21)24/h2-7,9-11,26H,8H2
InChIKeyYMLRDQMRJSRPDH-UHFFFAOYSA-N
XLogP6.43
TPSA42.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.80
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole with MolForge

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Related Compounds

methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate
CID 176798897
2-fluoro-5-[[6-fluoro-4-(2-hydroxyethyl)-1H-indol-5-yl]oxy]benzonitrile
CID 171078652
2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile
CID 171078040
5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 167504472
5-[[4-(azidomethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 171076713
3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
CID 167505450
1-[2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]phenyl]ethanone
CID 171078931
3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid
CID 167504399
5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile
CID 174253466
5-(3-bromo-4-fluorophenoxy)-6-fluoro-4-methyl-1H-indole
CID 167505847
3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal
CID 167504973
6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole
CID 176852479

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole (CID 176852395) is 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole is [C-]#[N+]c1cc(Oc2c(F)cc3[nH]ccc3c2Cc2ccc(Cl)cn2)ccc1F.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole?
The InChIKey is YMLRDQMRJSRPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N3O/c1-25-20-9-14(4-5-17(20)23)28-21-16(8-13-3-2-12(22)11-27-13)15-6-7-26-19(15)10-18(21)24/h2-7,9-11,26H,8H2.
What are the key properties of 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole?
4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole has a molecular weight of 395.80 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole is sourced from PubChem (CID 176852395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).