5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide

C18H14ClN4O3P — CID 127032006

IUPAC5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cncc(/C=C/C#N)c1)c1c(C(N)=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H14ClN4O3P/c1-26-27(25,13-7-11(3-2-6-20)9-22-10-13)17-14-8-12(19)4-5-15(14)23-16(17)18(21)24/h2-5,7-10,23H,1H3,(H2,21,24)/b3-2+
InChIKeyCSQUHLARDNIBRS-NSCUHMNNSA-N
MW400.76 g/mol
LogP2.73
Rot. Bonds5

About 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide

5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide (PubChem CID 127032006) has the molecular formula C18H14ClN4O3P and a molecular weight of 400.76 g/mol. Its IUPAC name is 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide
PubChem CID127032006
Molecular FormulaC18H14ClN4O3P
Molecular Weight400.76 g/mol
Exact Mass400.05
IUPAC Name5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cncc(/C=C/C#N)c1)c1c(C(N)=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H14ClN4O3P/c1-26-27(25,13-7-11(3-2-6-20)9-22-10-13)17-14-8-12(19)4-5-15(14)23-16(17)18(21)24/h2-5,7-10,23H,1H3,(H2,21,24)/b3-2+
InChIKeyCSQUHLARDNIBRS-NSCUHMNNSA-N
XLogP2.73
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide (CID 127032006) is 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide is COP(=O)(c1cncc(/C=C/C#N)c1)c1c(C(N)=O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide?
The InChIKey is CSQUHLARDNIBRS-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H14ClN4O3P/c1-26-27(25,13-7-11(3-2-6-20)9-22-10-13)17-14-8-12(19)4-5-15(14)23-16(17)18(21)24/h2-5,7-10,23H,1H3,(H2,21,24)/b3-2+.
What are the key properties of 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide?
5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide has a molecular weight of 400.76 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[5-[(E)-2-cyanoethenyl]-3-pyridinyl]-methoxyphosphoryl]-1H-indole-2-carboxamide is sourced from PubChem (CID 127032006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).