2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide

C27H23N3O — CID 3708250

IUPAC2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
SMILESCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccc3ccccc3c2)c1C
InChIInChI=1S/C27H23N3O/c1-18-8-4-7-11-26(18)30-19(2)14-23(20(30)3)15-24(17-28)27(31)29-25-13-12-21-9-5-6-10-22(21)16-25/h4-16H,1-3H3,(H,29,31)
InChIKeyHPADRESTVRQBDP-UHFFFAOYSA-N
MW405.50 g/mol
LogP6.10
Rot. Bonds4

About 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide (PubChem CID 3708250) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
PubChem CID3708250
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
SMILESCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccc3ccccc3c2)c1C
InChIInChI=1S/C27H23N3O/c1-18-8-4-7-11-26(18)30-19(2)14-23(20(30)3)15-24(17-28)27(31)29-25-13-12-21-9-5-6-10-22(21)16-25/h4-16H,1-3H3,(H,29,31)
InChIKeyHPADRESTVRQBDP-UHFFFAOYSA-N
XLogP6.10
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 4683629
methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2875937
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351804
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18531308
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5068682
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1350456
methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3722124

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide (CID 3708250) is 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide is Cc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccc3ccccc3c2)c1C.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?
The InChIKey is HPADRESTVRQBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O/c1-18-8-4-7-11-26(18)30-19(2)14-23(20(30)3)15-24(17-28)27(31)29-25-13-12-21-9-5-6-10-22(21)16-25/h4-16H,1-3H3,(H,29,31).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 3708250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).