1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile

C25H30N3O4P — CID 59430508

IUPAC1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile
SMILESCCOc1ccc2c(c1)c(C#N)c(-c1ccc(NP(=O)(OCC)OCC)cc1)n2C1CCC1
InChIInChI=1S/C25H30N3O4P/c1-4-30-21-14-15-24-22(16-21)23(17-26)25(28(24)20-8-7-9-20)18-10-12-19(13-11-18)27-33(29,31-5-2)32-6-3/h10-16,20H,4-9H2,1-3H3,(H,27,29)
InChIKeyKYZMKXFFQBIHJO-UHFFFAOYSA-N
MW467.51 g/mol
LogP6.90
Rot. Bonds10

About 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile

1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile (PubChem CID 59430508) has the molecular formula C25H30N3O4P and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile
PubChem CID59430508
Molecular FormulaC25H30N3O4P
Molecular Weight467.51 g/mol
Exact Mass467.20
IUPAC Name1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile
SMILESCCOc1ccc2c(c1)c(C#N)c(-c1ccc(NP(=O)(OCC)OCC)cc1)n2C1CCC1
InChIInChI=1S/C25H30N3O4P/c1-4-30-21-14-15-24-22(16-21)23(17-26)25(28(24)20-8-7-9-20)18-10-12-19(13-11-18)27-33(29,31-5-2)32-6-3/h10-16,20H,4-9H2,1-3H3,(H,27,29)
InChIKeyKYZMKXFFQBIHJO-UHFFFAOYSA-N
XLogP6.90
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 143511080
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
CID 59425011
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate
CID 143510951
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 59425775
1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59425953
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 59425046
1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59426138

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile (CID 59430508) is 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile is CCOc1ccc2c(c1)c(C#N)c(-c1ccc(NP(=O)(OCC)OCC)cc1)n2C1CCC1.
What is the InChIKey of 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile?
The InChIKey is KYZMKXFFQBIHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O4P/c1-4-30-21-14-15-24-22(16-21)23(17-26)25(28(24)20-8-7-9-20)18-10-12-19(13-11-18)27-33(29,31-5-2)32-6-3/h10-16,20H,4-9H2,1-3H3,(H,27,29).
What are the key properties of 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile?
1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile has a molecular weight of 467.51 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile is sourced from PubChem (CID 59430508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).