2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile

C19H16ClN2O3P — CID 143230458

IUPAC2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile
SMILESCOP(=O)(c1cc(C)cc(CC#N)c1)c1c(C=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClN2O3P/c1-12-7-13(5-6-21)9-15(8-12)26(24,25-2)19-16-10-14(20)3-4-17(16)22-18(19)11-23/h3-4,7-11,22H,5H2,1-2H3
InChIKeyWEFNBMXZXFGURJ-UHFFFAOYSA-N
MW386.78 g/mol
LogP3.88
Rot. Bonds5

About 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile

2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile (PubChem CID 143230458) has the molecular formula C19H16ClN2O3P and a molecular weight of 386.78 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile
PubChem CID143230458
Molecular FormulaC19H16ClN2O3P
Molecular Weight386.78 g/mol
Exact Mass386.06
IUPAC Name2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile
SMILESCOP(=O)(c1cc(C)cc(CC#N)c1)c1c(C=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClN2O3P/c1-12-7-13(5-6-21)9-15(8-12)26(24,25-2)19-16-10-14(20)3-4-17(16)22-18(19)11-23/h3-4,7-11,22H,5H2,1-2H3
InChIKeyWEFNBMXZXFGURJ-UHFFFAOYSA-N
XLogP3.88
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile?
The IUPAC name of 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile (CID 143230458) is 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile?
The canonical SMILES for 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile is COP(=O)(c1cc(C)cc(CC#N)c1)c1c(C=O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile?
The InChIKey is WEFNBMXZXFGURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN2O3P/c1-12-7-13(5-6-21)9-15(8-12)26(24,25-2)19-16-10-14(20)3-4-17(16)22-18(19)11-23/h3-4,7-11,22H,5H2,1-2H3.
What are the key properties of 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile?
2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile has a molecular weight of 386.78 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile is sourced from PubChem (CID 143230458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).