(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile

C22H20N2O — CID 10758678

IUPAC(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(/C=C/C#N)ccc1O2
InChIInChI=1S/C22H20N2O/c1-21(2)18-8-4-5-9-19(18)24(3)22(21)13-12-17-15-16(7-6-14-23)10-11-20(17)25-22/h4-13,15H,1-3H3/b7-6+
InChIKeySXKFJQJESZCRLT-VOTSOKGWSA-N
MW328.42 g/mol
LogP4.75
Rot. Bonds1

About (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile

(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile (PubChem CID 10758678) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile
PubChem CID10758678
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(/C=C/C#N)ccc1O2
InChIInChI=1S/C22H20N2O/c1-21(2)18-8-4-5-9-19(18)24(3)22(21)13-12-17-15-16(7-6-14-23)10-11-20(17)25-22/h4-13,15H,1-3H3/b7-6+
InChIKeySXKFJQJESZCRLT-VOTSOKGWSA-N
XLogP4.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
CID 139060476
(Z)-4-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)but-3-en-2-one
CID 177475501
ethyl (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enoate
CID 10926893
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 162355667
1',3',3'-trimethyl-6-phenylmethoxyspiro[chromene-2,2'-indole]
CID 15339631
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
2-phenyl-1-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)ethanone
CID 170091928
5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
CID 54000738
(2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile
CID 177440165
N,N-diethyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-7-amine
CID 3952387

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile (CID 10758678) is (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile is CN1c2ccccc2C(C)(C)C12C=Cc1cc(/C=C/C#N)ccc1O2.
What is the InChIKey of (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile?
The InChIKey is SXKFJQJESZCRLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20N2O/c1-21(2)18-8-4-5-9-19(18)24(3)22(21)13-12-17-15-16(7-6-14-23)10-11-20(17)25-22/h4-13,15H,1-3H3/b7-6+.
What are the key properties of (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile?
(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile has a molecular weight of 328.42 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile is sourced from PubChem (CID 10758678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).