(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile

C16H16IN3O — CID 134449680

IUPAC(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(I)c2cc1C
InChIInChI=1S/C16H16IN3O/c1-10-5-12-7-15(20(17)14(12)6-11(10)2)16(21)13(8-18)9-19(3)4/h5-7,9H,1-4H3/b13-9+
InChIKeyPDIYSIXLNNXPJI-UKTHLTGXSA-N
MW393.23 g/mol
LogP3.61
Rot. Bonds3

About (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile (PubChem CID 134449680) has the molecular formula C16H16IN3O and a molecular weight of 393.23 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile
PubChem CID134449680
Molecular FormulaC16H16IN3O
Molecular Weight393.23 g/mol
Exact Mass393.03
IUPAC Name(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(I)c2cc1C
InChIInChI=1S/C16H16IN3O/c1-10-5-12-7-15(20(17)14(12)6-11(10)2)16(21)13(8-18)9-19(3)4/h5-7,9H,1-4H3/b13-9+
InChIKeyPDIYSIXLNNXPJI-UKTHLTGXSA-N
XLogP3.61
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Benzoyl-3-cyano-8-methyl-pyrrolo[1,2-a]quinoline
CID 9995534
3-Cyano-1-(4-diethylamino-benzoyl)-pyrrolo[1,2-a]quinoline
CID 21892170
(9-Ethyl-carbazol-3-yl)(p-methylphenyl)methanone
CID 71679265
[4-(2-Dimethylamino-ethyl)-1H-indol-2-yl]-phenyl-methanone
CID 11833220
2-(diethylaminomethyl)-9-methyl-3,4-dihydro-2H-carbazol-1-one
CID 25268887
6,9-dimethyl-3,4-dihydro-2H-carbazol-1-one
CID 684308
2-[(dimethylamino)methyl]-9-prop-2-enyl-3,4-dihydro-2H-carbazol-1-one
CID 25269239
1-(9-Pentylcarbazol-3-yl)-2-piperidin-1-ylethanone
CID 73348033
(E)-1-(3,4-dimethylphenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 145952062
1-Benzoyl-3-cyano-7-methyl-pyrrolo[1,2-a]quinoline
CID 10448103
3-Acetyl-9-butylcarbazole
CID 613854
4-(2,6-Dimethyl-3-(2-(piperidin-1-yl)acetyl)-1H-indol-1-yl)benzonitrile
CID 118078500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile (CID 134449680) is (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile is Cc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(I)c2cc1C.
What is the InChIKey of (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile?
The InChIKey is PDIYSIXLNNXPJI-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H16IN3O/c1-10-5-12-7-15(20(17)14(12)6-11(10)2)16(21)13(8-18)9-19(3)4/h5-7,9H,1-4H3/b13-9+.
What are the key properties of (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile has a molecular weight of 393.23 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 134449680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).