(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C25H23N5O2 — CID 137309635

IUPAC(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C\c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C25H23N5O2/c1-2-29(17-23-27-21-10-5-3-9-20(21)25(32)28-23)24(31)13-12-18-16-30(15-7-14-26)22-11-6-4-8-19(18)22/h3-6,8-13,16H,2,7,15,17H2,1H3,(H,27,28,32)/b13-12-
InChIKeyOBHTWTUDQDHADR-SEYXRHQNSA-N
MW425.49 g/mol
LogP3.85
Rot. Bonds7

About (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 137309635) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID137309635
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C\c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C25H23N5O2/c1-2-29(17-23-27-21-10-5-3-9-20(21)25(32)28-23)24(31)13-12-18-16-30(15-7-14-26)22-11-6-4-8-19(18)22/h3-6,8-13,16H,2,7,15,17H2,1H3,(H,27,28,32)/b13-12-
InChIKeyOBHTWTUDQDHADR-SEYXRHQNSA-N
XLogP3.85
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817
(E)-3-(2-ethoxyphenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821194
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
N-ethyl-3-indol-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821181
2-[(E)-2-(1-ethylindol-3-yl)ethenyl]-3H-quinazolin-4-one
CID 135584613
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135928726
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 137309635) is (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C\c1cn(CCC#N)c2ccccc12.
What is the InChIKey of (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is OBHTWTUDQDHADR-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-2-29(17-23-27-21-10-5-3-9-20(21)25(32)28-23)24(31)13-12-18-16-30(15-7-14-26)22-11-6-4-8-19(18)22/h3-6,8-13,16H,2,7,15,17H2,1H3,(H,27,28,32)/b13-12-.
What are the key properties of (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 137309635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).