tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate

C23H35N3O5 — CID 138657944

IUPACtert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate
SMILESCOCCCOc1cccc2c(C=O)n(CC(NC(=O)OC(C)(C)C)C(C)(C)C)nc12
InChIInChI=1S/C23H35N3O5/c1-22(2,3)19(24-21(28)31-23(4,5)6)14-26-17(15-27)16-10-8-11-18(20(16)25-26)30-13-9-12-29-7/h8,10-11,15,19H,9,12-14H2,1-7H3,(H,24,28)
InChIKeyZAZKSQCYQPCFSZ-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.20
Rot. Bonds9

About tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 138657944) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate
PubChem CID138657944
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate
SMILESCOCCCOc1cccc2c(C=O)n(CC(NC(=O)OC(C)(C)C)C(C)(C)C)nc12
InChIInChI=1S/C23H35N3O5/c1-22(2,3)19(24-21(28)31-23(4,5)6)14-26-17(15-27)16-10-8-11-18(20(16)25-26)30-13-9-12-29-7/h8,10-11,15,19H,9,12-14H2,1-7H3,(H,24,28)
InChIKeyZAZKSQCYQPCFSZ-UHFFFAOYSA-N
XLogP4.20
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849
tert-butyl N-(3-naphthalen-1-yloxy-1-phenylpropyl)carbamate
CID 121230742
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
CID 72659489
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate
CID 95772717
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
CID 156905544
tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 118234456
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 174538355
tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717
methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate
CID 177001969
methyl 4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69304720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate (CID 138657944) is tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate is COCCCOc1cccc2c(C=O)n(CC(NC(=O)OC(C)(C)C)C(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is ZAZKSQCYQPCFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-22(2,3)19(24-21(28)31-23(4,5)6)14-26-17(15-27)16-10-8-11-18(20(16)25-26)30-13-9-12-29-7/h8,10-11,15,19H,9,12-14H2,1-7H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate?
tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-formyl-7-(3-methoxypropoxy)indazol-2-yl]-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 138657944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).