(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile

C21H15ClN2O3 — CID 38865636

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCc1cccc2c(C(=O)/C(C#N)=C/c3cc(Cl)c4c(c3)OCO4)c[nH]c12
InChIInChI=1S/C21H15ClN2O3/c1-2-13-4-3-5-15-16(10-24-19(13)15)20(25)14(9-23)6-12-7-17(22)21-18(8-12)26-11-27-21/h3-8,10,24H,2,11H2,1H3/b14-6+
InChIKeyUZIZCDZXLNVVQZ-MKMNVTDBSA-N
MW378.82 g/mol
LogP4.90
Rot. Bonds4

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 38865636) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID38865636
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCc1cccc2c(C(=O)/C(C#N)=C/c3cc(Cl)c4c(c3)OCO4)c[nH]c12
InChIInChI=1S/C21H15ClN2O3/c1-2-13-4-3-5-15-16(10-24-19(13)15)20(25)14(9-23)6-12-7-17(22)21-18(8-12)26-11-27-21/h3-8,10,24H,2,11H2,1H3/b14-6+
InChIKeyUZIZCDZXLNVVQZ-MKMNVTDBSA-N
XLogP4.90
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 38865636) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile is CCc1cccc2c(C(=O)/C(C#N)=C/c3cc(Cl)c4c(c3)OCO4)c[nH]c12.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is UZIZCDZXLNVVQZ-MKMNVTDBSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c1-2-13-4-3-5-15-16(10-24-19(13)15)20(25)14(9-23)6-12-7-17(22)21-18(8-12)26-11-27-21/h3-8,10,24H,2,11H2,1H3/b14-6+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 378.82 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 38865636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).