tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate

C27H36N2O5 — CID 159534403

IUPACtert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate
SMILESCOc1ccccc1CCCCC[C@H](O)COc1cccc2c1c(C)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O5/c1-19-25-22(29(28-19)26(31)34-27(2,3)4)15-11-17-24(25)33-18-21(30)14-8-6-7-12-20-13-9-10-16-23(20)32-5/h9-11,13,15-17,21,30H,6-8,12,14,18H2,1-5H3/t21-/m0/s1
InChIKeyAUKJHTJOYKAGOV-NRFANRHFSA-N
MW468.59 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate

tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate (PubChem CID 159534403) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate
PubChem CID159534403
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Nametert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate
SMILESCOc1ccccc1CCCCC[C@H](O)COc1cccc2c1c(C)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O5/c1-19-25-22(29(28-19)26(31)34-27(2,3)4)15-11-17-24(25)33-18-21(30)14-8-6-7-12-20-13-9-10-16-23(20)32-5/h9-11,13,15-17,21,30H,6-8,12,14,18H2,1-5H3/t21-/m0/s1
InChIKeyAUKJHTJOYKAGOV-NRFANRHFSA-N
XLogP5.68
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane
CID 162212913
tert-butyl 4-amino-3-(3-hydroxypropyl)indazole-1-carboxylate
CID 143638302
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
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CID 139994627
CID 174640922
CID 174640922
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
CID 110661390
7-(2-methoxyphenyl)heptanoic acid
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ethane;1-methoxy-2-[3-(2-methoxyphenyl)propyl]benzene
CID 91290457
1-(5-bromopentyl)-2-methoxybenzene
CID 18786551
5-(2-methoxyphenyl)pentanoic acid
CID 25050817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate (CID 159534403) is tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate is COc1ccccc1CCCCC[C@H](O)COc1cccc2c1c(C)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate?
The InChIKey is AUKJHTJOYKAGOV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19-25-22(29(28-19)26(31)34-27(2,3)4)15-11-17-24(25)33-18-21(30)14-8-6-7-12-20-13-9-10-16-23(20)32-5/h9-11,13,15-17,21,30H,6-8,12,14,18H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate?
tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 159534403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).