methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate

C26H26ClN3O4 — CID 118215964

IUPACmethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2nn(C(=O)c3c(C)cccc3Cl)c3cc(C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C26H26ClN3O4/c1-15-6-5-7-20(27)22(15)25(32)30-21-14-18(24(31)29(2)3)12-13-19(21)23(28-30)16-8-10-17(11-9-16)26(33)34-4/h5-8,12-14,17H,9-11H2,1-4H3
InChIKeyCCOKQPFLJDTKRN-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.74
Rot. Bonds4

About methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate

methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 118215964) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
PubChem CID118215964
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Namemethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2nn(C(=O)c3c(C)cccc3Cl)c3cc(C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C26H26ClN3O4/c1-15-6-5-7-20(27)22(15)25(32)30-21-14-18(24(31)29(2)3)12-13-19(21)23(28-30)16-8-10-17(11-9-16)26(33)34-4/h5-8,12-14,17H,9-11H2,1-4H3
InChIKeyCCOKQPFLJDTKRN-UHFFFAOYSA-N
XLogP4.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 162593598
4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 118215988
tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine
CID 162234072
tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215981
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide
CID 139333309
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293432
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73388258
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate
CID 118285941
1-(2-chloro-6-methylbenzoyl)-3-iodoindazole-6-carbohydrazide
CID 118285958
(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 118208423
(1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 118208424
(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135362036

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 118215964) is methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(c2nn(C(=O)c3c(C)cccc3Cl)c3cc(C(=O)N(C)C)ccc23)CC1.
What is the InChIKey of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is CCOKQPFLJDTKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-15-6-5-7-20(27)22(15)25(32)30-21-14-18(24(31)29(2)3)12-13-19(21)23(28-30)16-8-10-17(11-9-16)26(33)34-4/h5-8,12-14,17H,9-11H2,1-4H3.
What are the key properties of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 479.96 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 118215964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).