tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate

C18H22N2O5 — CID 166441636

IUPACtert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate
SMILESC#CCN1C(=O)C(OC)(OC)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C18H22N2O5/c1-7-10-20-14-9-8-12(19-16(22)25-17(2,3)4)11-13(14)18(23-5,24-6)15(20)21/h1,8-9,11H,10H2,2-6H3,(H,19,22)
InChIKeyFYRCLNFRVDOGQE-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate

tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate (PubChem CID 166441636) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate
PubChem CID166441636
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate
SMILESC#CCN1C(=O)C(OC)(OC)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C18H22N2O5/c1-7-10-20-14-9-8-12(19-16(22)25-17(2,3)4)11-13(14)18(23-5,24-6)15(20)21/h1,8-9,11H,10H2,2-6H3,(H,19,22)
InChIKeyFYRCLNFRVDOGQE-UHFFFAOYSA-N
XLogP2.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one
CID 166441542
tert-butyl N-(1-methyl-2-oxo-4-pyridinyl)carbamate
CID 91971207
tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate
CID 168993651
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
CID 153378805
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3H-indole-1-carboxylate
CID 153489870
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate
CID 89457643
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate
CID 121231998

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate (CID 166441636) is tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate is C#CCN1C(=O)C(OC)(OC)c2cc(NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate?
The InChIKey is FYRCLNFRVDOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-7-10-20-14-9-8-12(19-16(22)25-17(2,3)4)11-13(14)18(23-5,24-6)15(20)21/h1,8-9,11H,10H2,2-6H3,(H,19,22).
What are the key properties of tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate?
tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate has a molecular weight of 346.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate is sourced from PubChem (CID 166441636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).