N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide

C29H20ClN3O — CID 3970300

IUPACN-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
SMILESN#CC(=Cc1cn(Cc2cccc3ccccc23)c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H20ClN3O/c30-24-10-6-11-25(16-24)32-29(34)22(17-31)15-23-19-33(28-14-4-3-13-27(23)28)18-21-9-5-8-20-7-1-2-12-26(20)21/h1-16,19H,18H2,(H,32,34)
InChIKeyNIUTWAJTGAYDPL-UHFFFAOYSA-N
MW461.95 g/mol
LogP7.04
Rot. Bonds5

About N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide

N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide (PubChem CID 3970300) has the molecular formula C29H20ClN3O and a molecular weight of 461.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
PubChem CID3970300
Molecular FormulaC29H20ClN3O
Molecular Weight461.95 g/mol
Exact Mass461.13
IUPAC NameN-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
SMILESN#CC(=Cc1cn(Cc2cccc3ccccc23)c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H20ClN3O/c30-24-10-6-11-25(16-24)32-29(34)22(17-31)15-23-19-33(28-14-4-3-13-27(23)28)18-21-9-5-8-20-7-1-2-12-26(20)21/h1-16,19H,18H2,(H,32,34)
InChIKeyNIUTWAJTGAYDPL-UHFFFAOYSA-N
XLogP7.04
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 57.04
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

3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163
2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3385312
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3950428
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
The IUPAC name of N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide (CID 3970300) is N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
The canonical SMILES for N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide is N#CC(=Cc1cn(Cc2cccc3ccccc23)c2ccccc12)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
The InChIKey is NIUTWAJTGAYDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O/c30-24-10-6-11-25(16-24)32-29(34)22(17-31)15-23-19-33(28-14-4-3-13-27(23)28)18-21-9-5-8-20-7-1-2-12-26(20)21/h1-16,19H,18H2,(H,32,34).
What are the key properties of N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide has a molecular weight of 461.95 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3970300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).