2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide

C20H16IN3O — CID 4259459

IUPAC2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc(I)c1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H16IN3O/c21-17-5-3-4-14(11-17)10-16(12-22)20(25)23-9-8-15-13-24-19-7-2-1-6-18(15)19/h1-7,10-11,13,24H,8-9H2,(H,23,25)
InChIKeyJJCSCCSLYXYUER-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.04
Rot. Bonds5

About 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide

2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide (PubChem CID 4259459) has the molecular formula C20H16IN3O and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
PubChem CID4259459
Molecular FormulaC20H16IN3O
Molecular Weight441.27 g/mol
Exact Mass441.03
IUPAC Name2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc(I)c1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H16IN3O/c21-17-5-3-4-14(11-17)10-16(12-22)20(25)23-9-8-15-13-24-19-7-2-1-6-18(15)19/h1-7,10-11,13,24H,8-9H2,(H,23,25)
InChIKeyJJCSCCSLYXYUER-UHFFFAOYSA-N
XLogP4.04
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
(Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124601089
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 3144057
3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3672473
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124532221
2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3991507
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 1142347
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide (CID 4259459) is 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide is N#CC(=Cc1cccc(I)c1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide?
The InChIKey is JJCSCCSLYXYUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O/c21-17-5-3-4-14(11-17)10-16(12-22)20(25)23-9-8-15-13-24-19-7-2-1-6-18(15)19/h1-7,10-11,13,24H,8-9H2,(H,23,25).
What are the key properties of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide?
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide has a molecular weight of 441.27 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide is sourced from PubChem (CID 4259459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).