(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide

C24H23ClN4O — CID 134036476

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H23ClN4O/c1-16-18(24(25)29(2)28-16)12-13-23(30)27-14-20(17-8-4-3-5-9-17)21-15-26-22-11-7-6-10-19(21)22/h3-13,15,20,26H,14H2,1-2H3,(H,27,30)/b13-12+
InChIKeyLANLTTRWMIDCNR-OUKQBFOZSA-N
MW418.93 g/mol
LogP4.82
Rot. Bonds6

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide (PubChem CID 134036476) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide
PubChem CID134036476
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H23ClN4O/c1-16-18(24(25)29(2)28-16)12-13-23(30)27-14-20(17-8-4-3-5-9-17)21-15-26-22-11-7-6-10-19(21)22/h3-13,15,20,26H,14H2,1-2H3,(H,27,30)/b13-12+
InChIKeyLANLTTRWMIDCNR-OUKQBFOZSA-N
XLogP4.82
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 37028631
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
2-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130080
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
CID 103770574
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 8019643
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51154964
(2E,4E)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]hexa-2,4-dienamide
CID 134057616
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-phenylurea
CID 27870739
(E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 6217670

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide (CID 134036476) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide?
The InChIKey is LANLTTRWMIDCNR-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H23ClN4O/c1-16-18(24(25)29(2)28-16)12-13-23(30)27-14-20(17-8-4-3-5-9-17)21-15-26-22-11-7-6-10-19(21)22/h3-13,15,20,26H,14H2,1-2H3,(H,27,30)/b13-12+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide has a molecular weight of 418.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide is sourced from PubChem (CID 134036476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).