4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one

C26H28ClN3O3 — CID 59088288

IUPAC4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCN1C(=CC2C(O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)C2O)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C26H28ClN3O3/c1-26(2)17-12-15(27)10-11-18(17)29(3)19(26)13-16-23(31)21(24(16)32)20-22(28-30(4)25(20)33)14-8-6-5-7-9-14/h5-13,16,21,23-24,28,31-32H,1-4H3
InChIKeyFUGMQRZMXWZQNC-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.78
Rot. Bonds3

About 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one

4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one (PubChem CID 59088288) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
PubChem CID59088288
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCN1C(=CC2C(O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)C2O)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C26H28ClN3O3/c1-26(2)17-12-15(27)10-11-18(17)29(3)19(26)13-16-23(31)21(24(16)32)20-22(28-30(4)25(20)33)14-8-6-5-7-9-14/h5-13,16,21,23-24,28,31-32H,1-4H3
InChIKeyFUGMQRZMXWZQNC-UHFFFAOYSA-N
XLogP3.78
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 59501905
2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane
CID 157434504
5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole
CID 59050810
[(2E,5E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 89449444
(4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one
CID 59912356
2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59806347
2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
CID 15508580
5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one
CID 104844863
(2E)-1-(2,4-dichlorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2337442
9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium
CID 21118386
2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59061578

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one (CID 59088288) is 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one is CN1C(=CC2C(O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)C2O)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
The InChIKey is FUGMQRZMXWZQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-26(2)17-12-15(27)10-11-18(17)29(3)19(26)13-16-23(31)21(24(16)32)20-22(28-30(4)25(20)33)14-8-6-5-7-9-14/h5-13,16,21,23-24,28,31-32H,1-4H3.
What are the key properties of 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one?
4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one has a molecular weight of 465.98 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 59088288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).