(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C20H17N3O3S — CID 135144289

IUPAC(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O3S/c1-22(2)14-16(13-21)20(24)19-12-15-8-6-7-11-18(15)23(19)27(25,26)17-9-4-3-5-10-17/h3-12,14H,1-2H3/b16-14-
InChIKeyOQLIYMMRFFMCEJ-PEZBUJJGSA-N
MW379.44 g/mol
LogP3.03
Rot. Bonds5

About (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 135144289) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID135144289
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O3S/c1-22(2)14-16(13-21)20(24)19-12-15-8-6-7-11-18(15)23(19)27(25,26)17-9-4-3-5-10-17/h3-12,14H,1-2H3/b16-14-
InChIKeyOQLIYMMRFFMCEJ-PEZBUJJGSA-N
XLogP3.03
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144303
2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 148816962
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
CID 23254190
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
[1-(benzenesulfonyl)indol-2-yl]-naphthalen-2-ylmethanone
CID 56955530
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567
N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide
CID 51050309
(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile
CID 134449680
3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid
CID 67045077
(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile
CID 134448689
dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate
CID 10600714

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 135144289) is (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C(/C#N)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is OQLIYMMRFFMCEJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-22(2)14-16(13-21)20(24)19-12-15-8-6-7-11-18(15)23(19)27(25,26)17-9-4-3-5-10-17/h3-12,14H,1-2H3/b16-14-.
What are the key properties of (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 379.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 135144289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).