tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate

C21H29N3O4 — CID 155961882

IUPACtert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCc1ccc2[nH]c(C(=O)NCC3(CO)CN(C(=O)OC(C)(C)C)C3)cc2c1C
InChIInChI=1S/C21H29N3O4/c1-13-6-7-16-15(14(13)2)8-17(23-16)18(26)22-9-21(12-25)10-24(11-21)19(27)28-20(3,4)5/h6-8,23,25H,9-12H2,1-5H3,(H,22,26)
InChIKeyRRDIJGULIVTUJN-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 155961882) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID155961882
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCc1ccc2[nH]c(C(=O)NCC3(CO)CN(C(=O)OC(C)(C)C)C3)cc2c1C
InChIInChI=1S/C21H29N3O4/c1-13-6-7-16-15(14(13)2)8-17(23-16)18(26)22-9-21(12-25)10-24(11-21)19(27)28-20(3,4)5/h6-8,23,25H,9-12H2,1-5H3,(H,22,26)
InChIKeyRRDIJGULIVTUJN-UHFFFAOYSA-N
XLogP2.74
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,3-bis(hydroxymethyl)cyclobutyl]-4,5-dimethyl-1H-indole-2-carboxamide
CID 126842139
tert-butyl 4-[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55990011
(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194097
4-chloro-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1H-indole-2-carboxamide
CID 77096829
4,5-dimethyl-N-(2-methylcyclopentyl)-1H-indole-2-carboxamide
CID 86963857
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4,5-dimethyl-1H-indole-2-carboxamide
CID 86963718
tert-butyl 3-(5-fluoro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 166158070
4,5-dimethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 139001968
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
CID 135331679
tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 166420442
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate (CID 155961882) is tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate is Cc1ccc2[nH]c(C(=O)NCC3(CO)CN(C(=O)OC(C)(C)C)C3)cc2c1C.
What is the InChIKey of tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is RRDIJGULIVTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13-6-7-16-15(14(13)2)8-17(23-16)18(26)22-9-21(12-25)10-24(11-21)19(27)28-20(3,4)5/h6-8,23,25H,9-12H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4,5-dimethyl-1H-indole-2-carbonyl)amino]methyl]-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 155961882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).