4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile

C28H26N2O3 — CID 56967647

IUPAC4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile
SMILESCCOc1ccc2c(c1)OC(C)(C)CC21C(=O)N(Cc2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C28H26N2O3/c1-4-32-21-13-14-23-25(15-21)33-27(2,3)18-28(23)22-7-5-6-8-24(22)30(26(28)31)17-20-11-9-19(16-29)10-12-20/h5-15H,4,17-18H2,1-3H3
InChIKeyVNQGBEXUXACNFQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.35
Rot. Bonds4

About 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile

4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile (PubChem CID 56967647) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile
PubChem CID56967647
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile
SMILESCCOc1ccc2c(c1)OC(C)(C)CC21C(=O)N(Cc2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C28H26N2O3/c1-4-32-21-13-14-23-25(15-21)33-27(2,3)18-28(23)22-7-5-6-8-24(22)30(26(28)31)17-20-11-9-19(16-29)10-12-20/h5-15H,4,17-18H2,1-3H3
InChIKeyVNQGBEXUXACNFQ-UHFFFAOYSA-N
XLogP5.35
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethoxy-1'-[(4-fluorophenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,3'-indole]-2'-one
CID 56967527
7-ethoxy-2,2-dimethyl-1'-[2-(2-oxopyrrolidin-1-yl)ethyl]spiro[3H-chromene-4,3'-indole]-2'-one
CID 56967956
6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one
CID 56967168
1'-benzhydryl-2,2-dimethyl-7-propan-2-yloxyspiro[3H-chromene-4,3'-indole]-2'-one
CID 123637195
tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 146405691
1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884261
3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile
CID 59352084
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
7,7-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3,6-dihydro-2H-furo[3,2-g]chromene-5,3'-indole]-2'-one
CID 56967283
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
1'-[(4-phenylmethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9191054
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309

Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile?
The IUPAC name of 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile (CID 56967647) is 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile is CCOc1ccc2c(c1)OC(C)(C)CC21C(=O)N(Cc2ccc(C#N)cc2)c2ccccc21.
What is the InChIKey of 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile?
The InChIKey is VNQGBEXUXACNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-4-32-21-13-14-23-25(15-21)33-27(2,3)18-28(23)22-7-5-6-8-24(22)30(26(28)31)17-20-11-9-19(16-29)10-12-20/h5-15H,4,17-18H2,1-3H3.
What are the key properties of 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile?
4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile has a molecular weight of 438.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile is sourced from PubChem (CID 56967647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).