(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

C22H17N3O3 — CID 118715229

IUPAC(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(C(=O)/C(C#N)=C/c3c[nH]c4ccc(OC)cc34)c[nH]c2c1
InChIInChI=1S/C22H17N3O3/c1-27-15-4-6-20-18(8-15)14(11-24-20)7-13(10-23)22(26)19-12-25-21-9-16(28-2)3-5-17(19)21/h3-9,11-12,24-25H,1-2H3/b13-7+
InChIKeyNIWSOGLRKIOJPL-NTUHNPAUSA-N
MW371.40 g/mol
LogP4.46
Rot. Bonds5

About (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 118715229) 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-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
PubChem CID118715229
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(C(=O)/C(C#N)=C/c3c[nH]c4ccc(OC)cc34)c[nH]c2c1
InChIInChI=1S/C22H17N3O3/c1-27-15-4-6-20-18(8-15)14(11-24-20)7-13(10-23)22(26)19-12-25-21-9-16(28-2)3-5-17(19)21/h3-9,11-12,24-25H,1-2H3/b13-7+
InChIKeyNIWSOGLRKIOJPL-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

CID 3499
CID 3499
CID 211017
CID 211017
CID 10359957
CID 10359957
CID 11224574
CID 11224574
CID 7015846
CID 7015846
CID 82758
CID 82758
CID 81398
CID 81398
CID 5315108
CID 5315108
CID 188439
CID 188439
CID 9866050
CID 9866050
CID 907214
CID 907214
CID 5327674
CID 5327674

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (CID 118715229) is (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is COc1ccc2c(C(=O)/C(C#N)=C/c3c[nH]c4ccc(OC)cc34)c[nH]c2c1.
What is the InChIKey of (E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is NIWSOGLRKIOJPL-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-27-15-4-6-20-18(8-15)14(11-24-20)7-13(10-23)22(26)19-12-25-21-9-16(28-2)3-5-17(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-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
(E)-2-(6-methoxy-1H-indole-3-carbonyl)-3-(5-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-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 118715229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).