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

C21H15N3O2 — CID 118715221

IUPAC(E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(/C=C(\C#N)C(=O)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C21H15N3O2/c1-26-15-6-7-16-14(11-23-20(16)9-15)8-13(10-22)21(25)18-12-24-19-5-3-2-4-17(18)19/h2-9,11-12,23-24H,1H3/b13-8+
InChIKeyPATRTTFVDNAKMN-MDWZMJQESA-N
MW341.37 g/mol
LogP4.45
Rot. Bonds4

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

(E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 118715221) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
PubChem CID118715221
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name(E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(/C=C(\C#N)C(=O)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C21H15N3O2/c1-26-15-6-7-16-14(11-23-20(16)9-15)8-13(10-22)21(25)18-12-24-19-5-3-2-4-17(18)19/h2-9,11-12,23-24H,1H3/b13-8+
InChIKeyPATRTTFVDNAKMN-MDWZMJQESA-N
XLogP4.45
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile (CID 118715221) is (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile is COc1ccc2c(/C=C(\C#N)C(=O)c3c[nH]c4ccccc34)c[nH]c2c1.
What is the InChIKey of (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is PATRTTFVDNAKMN-MDWZMJQESA-N. The full InChI is InChI=1S/C21H15N3O2/c1-26-15-6-7-16-14(11-23-20(16)9-15)8-13(10-22)21(25)18-12-24-19-5-3-2-4-17(18)19/h2-9,11-12,23-24H,1H3/b13-8+.
What are the key properties of (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile?
(E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 341.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-indole-3-carbonyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 118715221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).