tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate

C25H35N3O4 — CID 147779767

IUPACtert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCc1c(C(=O)CCCOCC2CC2)ccc2nn(CC3CN(C(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C25H35N3O4/c1-17-20(23(29)6-5-11-31-16-18-7-8-18)9-10-22-21(17)15-28(26-22)14-19-12-27(13-19)24(30)32-25(2,3)4/h9-10,15,18-19H,5-8,11-14,16H2,1-4H3
InChIKeyHHODVONJXNRCQO-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 147779767) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate
PubChem CID147779767
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCc1c(C(=O)CCCOCC2CC2)ccc2nn(CC3CN(C(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C25H35N3O4/c1-17-20(23(29)6-5-11-31-16-18-7-8-18)9-10-22-21(17)15-28(26-22)14-19-12-27(13-19)24(30)32-25(2,3)4/h9-10,15,18-19H,5-8,11-14,16H2,1-4H3
InChIKeyHHODVONJXNRCQO-UHFFFAOYSA-N
XLogP4.60
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
CID 130407304
4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 159622719
1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 149202889
tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407639
2-[[1-(4-cyclopropylcyclohexa-1,3-diene-1-carbonyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 123365370
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549
tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate
CID 177223171
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71582294
4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide
CID 71582132
tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 66563815
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate (CID 147779767) is tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate is Cc1c(C(=O)CCCOCC2CC2)ccc2nn(CC3CN(C(=O)OC(C)(C)C)C3)cc12.
What is the InChIKey of tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is HHODVONJXNRCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-17-20(23(29)6-5-11-31-16-18-7-8-18)9-10-22-21(17)15-28(26-22)14-19-12-27(13-19)24(30)32-25(2,3)4/h9-10,15,18-19H,5-8,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 147779767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).