(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C27H29ClN4O — CID 99886625

IUPAC(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESC[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)cc21
InChIInChI=1S/C27H29ClN4O/c1-17-14-27(2,3)32(4)25-13-23(28)19(12-22(17)25)11-20(15-29)26(33)30-10-9-18-16-31-24-8-6-5-7-21(18)24/h5-8,11-13,16-17,31H,9-10,14H2,1-4H3,(H,30,33)/b20-11-/t17-/m1/s1
InChIKeyJYYDDATXQXXDOD-LELXDKESSA-N
MW461.01 g/mol
LogP5.81
Rot. Bonds5

About (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 99886625) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID99886625
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESC[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)cc21
InChIInChI=1S/C27H29ClN4O/c1-17-14-27(2,3)32(4)25-13-23(28)19(12-22(17)25)11-20(15-29)26(33)30-10-9-18-16-31-24-8-6-5-7-21(18)24/h5-8,11-13,16-17,31H,9-10,14H2,1-4H3,(H,30,33)/b20-11-/t17-/m1/s1
InChIKeyJYYDDATXQXXDOD-LELXDKESSA-N
XLogP5.81
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1276415
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132656140
4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4318087
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
(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-iodophenyl)prop-2-enamide
CID 4259459
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 21215975
(Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661574
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50858782

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 99886625) is (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)cc21.
What is the InChIKey of (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is JYYDDATXQXXDOD-LELXDKESSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-17-14-27(2,3)32(4)25-13-23(28)19(12-22(17)25)11-20(15-29)26(33)30-10-9-18-16-31-24-8-6-5-7-21(18)24/h5-8,11-13,16-17,31H,9-10,14H2,1-4H3,(H,30,33)/b20-11-/t17-/m1/s1.
What are the key properties of (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 461.01 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 99886625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).