lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate

C15H20LiNO3 — CID 23691492

IUPAClithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate
SMILESCOc1[c-]cc2c(c1)CC(C)N2C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C15H20NO3.Li/c1-10-8-11-9-12(18-5)6-7-13(11)16(10)14(17)19-15(2,3)4;/h7,9-10H,8H2,1-5H3;/q-1;+1
InChIKeyHQYHGCNFZHTXMS-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.19
Rot. Bonds1

About lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate

lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate (PubChem CID 23691492) has the molecular formula C15H20LiNO3 and a molecular weight of 269.27 g/mol. Its IUPAC name is lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate
PubChem CID23691492
Molecular FormulaC15H20LiNO3
Molecular Weight269.27 g/mol
Exact Mass269.16
IUPAC Namelithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate
SMILESCOc1[c-]cc2c(c1)CC(C)N2C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C15H20NO3.Li/c1-10-8-11-9-12(18-5)6-7-13(11)16(10)14(17)19-15(2,3)4;/h7,9-10H,8H2,1-5H3;/q-1;+1
InChIKeyHQYHGCNFZHTXMS-UHFFFAOYSA-N
XLogP0.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate
CID 169112168
tert-butyl 5-methoxy-3,7-dihydro-2H-indol-7-ide-1-carboxylate;copper(1+)
CID 135045969
3-Propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
CID 60067172
5,6-Dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
CID 174351640
lithium tert-butyl 5-methoxy-2-methyl-3,7-dihydro-2H-indol-7-ide-1-carboxylate
CID 10801901

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate (CID 23691492) is lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate is COc1[c-]cc2c(c1)CC(C)N2C(=O)OC(C)(C)C.[Li+].
What is the InChIKey of lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate?
The InChIKey is HQYHGCNFZHTXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO3.Li/c1-10-8-11-9-12(18-5)6-7-13(11)16(10)14(17)19-15(2,3)4;/h7,9-10H,8H2,1-5H3;/q-1;+1.
What are the key properties of lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate?
lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate has a molecular weight of 269.27 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate is sourced from PubChem (CID 23691492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).