(E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile

C21H18N4O3 — CID 38865544

IUPAC(E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile
SMILESCCc1cccc2c(C(=O)/C(C#N)=C/c3ccc(NC)c([N+](=O)[O-])c3)c[nH]c12
InChIInChI=1S/C21H18N4O3/c1-3-14-5-4-6-16-17(12-24-20(14)16)21(26)15(11-22)9-13-7-8-18(23-2)19(10-13)25(27)28/h4-10,12,23-24H,3H2,1-2H3/b15-9+
InChIKeyAWZARVVNJVFWDV-OQLLNIDSSA-N
MW374.40 g/mol
LogP4.47
Rot. Bonds6

About (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile

(E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile (PubChem CID 38865544) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile
PubChem CID38865544
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile
SMILESCCc1cccc2c(C(=O)/C(C#N)=C/c3ccc(NC)c([N+](=O)[O-])c3)c[nH]c12
InChIInChI=1S/C21H18N4O3/c1-3-14-5-4-6-16-17(12-24-20(14)16)21(26)15(11-22)9-13-7-8-18(23-2)19(10-13)25(27)28/h4-10,12,23-24H,3H2,1-2H3/b15-9+
InChIKeyAWZARVVNJVFWDV-OQLLNIDSSA-N
XLogP4.47
TPSA111.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 38865636
2-cyano-3-(7-ethyl-1H-indol-3-yl)-N-methylprop-2-enamide
CID 78608845
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7567920
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide
CID 18279645
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718455
(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 167835780
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7865159
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
CID 7859423
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697

Frequently Asked Questions

What is the IUPAC name of (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile (CID 38865544) is (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile is CCc1cccc2c(C(=O)/C(C#N)=C/c3ccc(NC)c([N+](=O)[O-])c3)c[nH]c12.
What is the InChIKey of (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile?
The InChIKey is AWZARVVNJVFWDV-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-3-14-5-4-6-16-17(12-24-20(14)16)21(26)15(11-22)9-13-7-8-18(23-2)19(10-13)25(27)28/h4-10,12,23-24H,3H2,1-2H3/b15-9+.
What are the key properties of (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile?
(E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile has a molecular weight of 374.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 38865544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).