(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide

C19H14BrN3O — CID 1366456

IUPAC(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
SMILESCn1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C19H14BrN3O/c1-23-12-14(17-7-2-3-8-18(17)23)9-13(11-21)19(24)22-16-6-4-5-15(20)10-16/h2-10,12H,1H3,(H,22,24)/b13-9+
InChIKeyGXSHIERNBIPCKB-UKTHLTGXSA-N
MW380.25 g/mol
LogP4.49
Rot. Bonds3

About (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide (PubChem CID 1366456) has the molecular formula C19H14BrN3O and a molecular weight of 380.25 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
PubChem CID1366456
Molecular FormulaC19H14BrN3O
Molecular Weight380.25 g/mol
Exact Mass379.03
IUPAC Name(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
SMILESCn1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C19H14BrN3O/c1-23-12-14(17-7-2-3-8-18(17)23)9-13(11-21)19(24)22-16-6-4-5-15(20)10-16/h2-10,12H,1H3,(H,22,24)/b13-9+
InChIKeyGXSHIERNBIPCKB-UKTHLTGXSA-N
XLogP4.49
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 2883347
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(1-methylindol-3-yl)prop-2-enamide
CID 729710
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-fluorophenyl)prop-2-enamide
CID 878957
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 21229477
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide
CID 6270766
3-[3-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 73264398
3-[3-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 21234594

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide (CID 1366456) is (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide is Cn1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c2ccccc21.
What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The InChIKey is GXSHIERNBIPCKB-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H14BrN3O/c1-23-12-14(17-7-2-3-8-18(17)23)9-13(11-21)19(24)22-16-6-4-5-15(20)10-16/h2-10,12H,1H3,(H,22,24)/b13-9+.
What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide has a molecular weight of 380.25 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 1366456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).