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

C21H14BrN3O — CID 2883347

IUPACN-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(C=C(C#N)C(=O)Nc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C21H14BrN3O/c1-2-10-25-14-16(19-8-3-4-9-20(19)25)11-15(13-23)21(26)24-18-7-5-6-17(22)12-18/h1,3-9,11-12,14H,10H2,(H,24,26)
InChIKeyKLOOAKYUQDEKRA-UHFFFAOYSA-N
MW404.27 g/mol
LogP4.58
Rot. Bonds4

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

N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (PubChem CID 2883347) has the molecular formula C21H14BrN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
PubChem CID2883347
Molecular FormulaC21H14BrN3O
Molecular Weight404.27 g/mol
Exact Mass403.03
IUPAC NameN-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(C=C(C#N)C(=O)Nc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C21H14BrN3O/c1-2-10-25-14-16(19-8-3-4-9-20(19)25)11-15(13-23)21(26)24-18-7-5-6-17(22)12-18/h1,3-9,11-12,14H,10H2,(H,24,26)
InChIKeyKLOOAKYUQDEKRA-UHFFFAOYSA-N
XLogP4.58
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 1366456
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The IUPAC name of N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (CID 2883347) is N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.
What is the SMILES notation for N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The canonical SMILES for N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is C#CCn1cc(C=C(C#N)C(=O)Nc2cccc(Br)c2)c2ccccc21.
What is the InChIKey of N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The InChIKey is KLOOAKYUQDEKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O/c1-2-10-25-14-16(19-8-3-4-9-20(19)25)11-15(13-23)21(26)24-18-7-5-6-17(22)12-18/h1,3-9,11-12,14H,10H2,(H,24,26).
What are the key properties of N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide has a molecular weight of 404.27 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 2883347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).