(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

C26H20ClN3O2 — CID 15991169

IUPAC(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1
InChIInChI=1S/C26H20ClN3O2/c1-32-23-6-4-5-22(14-23)29-26(31)19(15-28)13-20-17-30(25-8-3-2-7-24(20)25)16-18-9-11-21(27)12-10-18/h2-14,17H,16H2,1H3,(H,29,31)/b19-13-
InChIKeyQRMBWUULCXZWMS-UYRXBGFRSA-N
MW441.92 g/mol
LogP5.90
Rot. Bonds6

About (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 15991169) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID15991169
Molecular FormulaC26H20ClN3O2
Molecular Weight441.92 g/mol
Exact Mass441.12
IUPAC Name(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1
InChIInChI=1S/C26H20ClN3O2/c1-32-23-6-4-5-22(14-23)29-26(31)19(15-28)13-20-17-30(25-8-3-2-7-24(20)25)16-18-9-11-21(27)12-10-18/h2-14,17H,16H2,1H3,(H,29,31)/b19-13-
InChIKeyQRMBWUULCXZWMS-UYRXBGFRSA-N
XLogP5.90
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (CID 15991169) is (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1.
What is the InChIKey of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is QRMBWUULCXZWMS-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-32-23-6-4-5-22(14-23)29-26(31)19(15-28)13-20-17-30(25-8-3-2-7-24(20)25)16-18-9-11-21(27)12-10-18/h2-14,17H,16H2,1H3,(H,29,31)/b19-13-.
What are the key properties of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 441.92 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 15991169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).