(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile

C22H17N3O3 — CID 118715230

IUPAC(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(/C=C(\C#N)C(=O)c3c[nH]c4cc(OC)ccc34)c[nH]c2c1
InChIInChI=1S/C22H17N3O3/c1-27-15-3-5-17-14(11-24-20(17)8-15)7-13(10-23)22(26)19-12-25-21-9-16(28-2)4-6-18(19)21/h3-9,11-12,24-25H,1-2H3/b13-7+
InChIKeyVJMSLIHEBOZVHV-NTUHNPAUSA-N
MW371.40 g/mol
LogP4.46
Rot. Bonds5

About (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile

(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 118715230) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
PubChem CID118715230
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(/C=C(\C#N)C(=O)c3c[nH]c4cc(OC)ccc34)c[nH]c2c1
InChIInChI=1S/C22H17N3O3/c1-27-15-3-5-17-14(11-24-20(17)8-15)7-13(10-23)22(26)19-12-25-21-9-16(28-2)4-6-18(19)21/h3-9,11-12,24-25H,1-2H3/b13-7+
InChIKeyVJMSLIHEBOZVHV-NTUHNPAUSA-N
XLogP4.46
TPSA90.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.46
H-Bond Donors ≤ 52
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

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
Bpr-0L075
CID 10359957
Koeniginequinone A
CID 11264975
4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
6-Methoxy-1-methyl-1H-indole-3-carbaldehyde
CID 1382010
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11508949
2-(1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5315108
Arenarine C
CID 188439
5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
2-(6-methoxy-1H-indol-3-yl)acetonitrile
CID 785362

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile (CID 118715230) is (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile is COc1ccc2c(/C=C(\C#N)C(=O)c3c[nH]c4cc(OC)ccc34)c[nH]c2c1.
What is the InChIKey of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is VJMSLIHEBOZVHV-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-27-15-3-5-17-14(11-24-20(17)8-15)7-13(10-23)22(26)19-12-25-21-9-16(28-2)4-6-18(19)21/h3-9,11-12,24-25H,1-2H3/b13-7+.
What are the key properties of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 371.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 118715230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).