(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C21H17ClN4O2S — CID 126195543

IUPAC(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)n[nH]1
InChIInChI=1S/C21H17ClN4O2S/c1-13-23-21(25-24-13)29-19(20(27)28)10-15-12-26(18-5-3-2-4-17(15)18)11-14-6-8-16(22)9-7-14/h2-10,12H,11H2,1H3,(H,27,28)(H,23,24,25)/b19-10-
InChIKeyPBKWDRBBFOOVPC-GRSHGNNSSA-N
MW424.91 g/mol
LogP4.99
Rot. Bonds6

About (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 126195543) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID126195543
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)n[nH]1
InChIInChI=1S/C21H17ClN4O2S/c1-13-23-21(25-24-13)29-19(20(27)28)10-15-12-26(18-5-3-2-4-17(15)18)11-14-6-8-16(22)9-7-14/h2-10,12H,11H2,1H3,(H,27,28)(H,23,24,25)/b19-10-
InChIKeyPBKWDRBBFOOVPC-GRSHGNNSSA-N
XLogP4.99
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662145
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126198520
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 3944659
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234641
2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126369473
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 1382108
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 126195543) is (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is Cc1nc(S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is PBKWDRBBFOOVPC-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-13-23-21(25-24-13)29-19(20(27)28)10-15-12-26(18-5-3-2-4-17(15)18)11-14-6-8-16(22)9-7-14/h2-10,12H,11H2,1H3,(H,27,28)(H,23,24,25)/b19-10-.
What are the key properties of (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 424.91 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 126195543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).