3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate

C14H18N2O2 — CID 107363382

IUPAC3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate
SMILESCC(C)C(C)OC(=O)c1cc2cc(N)ccc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-8(2)9(3)18-14(17)13-7-10-6-11(15)4-5-12(10)16-13/h4-9,16H,15H2,1-3H3
InChIKeyZCLDTXXHQJFZEP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.95
Rot. Bonds3

About 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate

3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate (PubChem CID 107363382) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate
PubChem CID107363382
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate
SMILESCC(C)C(C)OC(=O)c1cc2cc(N)ccc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-8(2)9(3)18-14(17)13-7-10-6-11(15)4-5-12(10)16-13/h4-9,16H,15H2,1-3H3
InChIKeyZCLDTXXHQJFZEP-UHFFFAOYSA-N
XLogP2.95
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylethyl 5-amino-1H-indole-2-carboxylate
CID 107363350
1-(5-amino-1H-indol-2-yl)ethanone
CID 59837588
3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate
CID 107363380
cyclopropylmethyl 5-amino-1H-indole-2-carboxylate
CID 107363338
cyclobutyl 5-amino-1H-indole-2-carboxylate
CID 107363368
2-propoxyethyl 5-amino-1H-indole-2-carboxylate
CID 107363371
5-amino-N-methyl-1H-indole-2-carboxamide
CID 63117746
5-amino-N-butan-2-yl-N-ethyl-1H-indole-2-carboxamide
CID 63117753
5-amino-N-(2-methylbutyl)-1H-indole-2-carboxamide
CID 55179457
5-amino-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 63117766
5-amino-N-(1-cyclopropylethyl)-N-methyl-1H-indole-2-carboxamide
CID 55178492
5-amino-N-ethyl-N-methyl-1H-indole-2-carboxamide
CID 63117893

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate?
The IUPAC name of 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate (CID 107363382) is 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate.
What is the SMILES notation for 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate is CC(C)C(C)OC(=O)c1cc2cc(N)ccc2[nH]1.
What is the InChIKey of 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate?
The InChIKey is ZCLDTXXHQJFZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-8(2)9(3)18-14(17)13-7-10-6-11(15)4-5-12(10)16-13/h4-9,16H,15H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate?
3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate is sourced from PubChem (CID 107363382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).