3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate

C15H20N2O2 — CID 107363380

IUPAC3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cc2cc(N)ccc2[nH]1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)6-7-19-14(18)13-9-10-8-11(16)4-5-12(10)17-13/h4-5,8-9,17H,6-7,16H2,1-3H3
InChIKeyIEWZXNKYKGOSSE-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.34
Rot. Bonds3

About 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate

3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate (PubChem CID 107363380) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate
PubChem CID107363380
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cc2cc(N)ccc2[nH]1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)6-7-19-14(18)13-9-10-8-11(16)4-5-12(10)17-13/h4-5,8-9,17H,6-7,16H2,1-3H3
InChIKeyIEWZXNKYKGOSSE-UHFFFAOYSA-N
XLogP3.34
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate (CID 107363380) is 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate is CC(C)(C)CCOC(=O)c1cc2cc(N)ccc2[nH]1.
What is the InChIKey of 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate?
The InChIKey is IEWZXNKYKGOSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)6-7-19-14(18)13-9-10-8-11(16)4-5-12(10)17-13/h4-5,8-9,17H,6-7,16H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate?
3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate is sourced from PubChem (CID 107363380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).