2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide

C25H25N3O2 — CID 3142047

IUPAC2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESCc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)NC3CC3)c3ccccc32)c1
InChIInChI=1S/C25H25N3O2/c1-17-7-8-18(2)24(13-17)30-12-11-28-16-20(22-5-3-4-6-23(22)28)14-19(15-26)25(29)27-21-9-10-21/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,27,29)
InChIKeyDDGSWCNEPQXCGP-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.52
Rot. Bonds7

About 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide

2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 3142047) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
PubChem CID3142047
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESCc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)NC3CC3)c3ccccc32)c1
InChIInChI=1S/C25H25N3O2/c1-17-7-8-18(2)24(13-17)30-12-11-28-16-20(22-5-3-4-6-23(22)28)14-19(15-26)25(29)27-21-9-10-21/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,27,29)
InChIKeyDDGSWCNEPQXCGP-UHFFFAOYSA-N
XLogP4.52
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234754
(Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911169
(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21234325
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827844
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27868432
2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 71833235
(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3144609
(E)-2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 5292421

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 3142047) is 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide is Cc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)NC3CC3)c3ccccc32)c1.
What is the InChIKey of 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The InChIKey is DDGSWCNEPQXCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-17-7-8-18(2)24(13-17)30-12-11-28-16-20(22-5-3-4-6-23(22)28)14-19(15-26)25(29)27-21-9-10-21/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,27,29).
What are the key properties of 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 399.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3142047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).