1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone

C28H28ClN5O — CID 40732492

IUPAC1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28ClN5O/c1-4-32(5-2)21-14-16-22(17-15-21)33-27(19(3)35)31-34(23-12-10-20(29)11-13-23)28(33)25-18-30-26-9-7-6-8-24(25)26/h6-18,28,30H,4-5H2,1-3H3/t28-/m0/s1
InChIKeyJOFWANIXBKWXLC-NDEPHWFRSA-N
MW486.02 g/mol
LogP6.60
Rot. Bonds7

About 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone

1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 40732492) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID40732492
Molecular FormulaC28H28ClN5O
Molecular Weight486.02 g/mol
Exact Mass485.20
IUPAC Name1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28ClN5O/c1-4-32(5-2)21-14-16-22(17-15-21)33-27(19(3)35)31-34(23-12-10-20(29)11-13-23)28(33)25-18-30-26-9-7-6-8-24(25)26/h6-18,28,30H,4-5H2,1-3H3/t28-/m0/s1
InChIKeyJOFWANIXBKWXLC-NDEPHWFRSA-N
XLogP6.60
TPSA54.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3828872
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 3692314
N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide
CID 98155398
1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
CID 3762071
1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98155064
1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 5050657
1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 7255986
[4-(diethylamino)phenyl]-(1H-indol-3-yl)methanone
CID 4256394
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680952
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732470

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone (CID 40732492) is 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone is CCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is JOFWANIXBKWXLC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28ClN5O/c1-4-32(5-2)21-14-16-22(17-15-21)33-27(19(3)35)31-34(23-12-10-20(29)11-13-23)28(33)25-18-30-26-9-7-6-8-24(25)26/h6-18,28,30H,4-5H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 486.02 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 40732492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).