(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile

C16H8ClN3O3S — CID 55837424

IUPAC(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C16H8ClN3O3S/c17-11-1-2-12-13(7-19-14(12)5-11)16(21)10(6-18)3-9-4-15(20(22)23)24-8-9/h1-5,7-8,19H/b10-3+
InChIKeyBITSDWDTSAMIQA-XCVCLJGOSA-N
MW357.78 g/mol
LogP4.58
Rot. Bonds4

About (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile

(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile (PubChem CID 55837424) has the molecular formula C16H8ClN3O3S and a molecular weight of 357.78 g/mol. Its IUPAC name is (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile
PubChem CID55837424
Molecular FormulaC16H8ClN3O3S
Molecular Weight357.78 g/mol
Exact Mass357.00
IUPAC Name(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C16H8ClN3O3S/c17-11-1-2-12-13(7-19-14(12)5-11)16(21)10(6-18)3-9-4-15(20(22)23)24-8-9/h1-5,7-8,19H/b10-3+
InChIKeyBITSDWDTSAMIQA-XCVCLJGOSA-N
XLogP4.58
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
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)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 60512230
(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 21204807
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
CID 118715226
(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 78900484
(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 94192069
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697
(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 60583182
3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile
CID 175220156
(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 102382486
6-chloro-1H-indole-3-carboxamide
CID 130666489
CID 170645729
CID 170645729

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile (CID 55837424) is (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile is N#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile?
The InChIKey is BITSDWDTSAMIQA-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H8ClN3O3S/c17-11-1-2-12-13(7-19-14(12)5-11)16(21)10(6-18)3-9-4-15(20(22)23)24-8-9/h1-5,7-8,19H/b10-3+.
What are the key properties of (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile?
(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile has a molecular weight of 357.78 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 55837424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).