tert-butyl 5-anilinoindole-1-carboxylate

C19H20N2O2 — CID 121362687

IUPACtert-butyl 5-anilinoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-12-11-14-13-16(9-10-17(14)21)20-15-7-5-4-6-8-15/h4-13,20H,1-3H3
InChIKeySVKYCMFLQREUOS-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.17
Rot. Bonds2

About tert-butyl 5-anilinoindole-1-carboxylate

tert-butyl 5-anilinoindole-1-carboxylate (PubChem CID 121362687) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl 5-anilinoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-anilinoindole-1-carboxylate
PubChem CID121362687
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 5-anilinoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-12-11-14-13-16(9-10-17(14)21)20-15-7-5-4-6-8-15/h4-13,20H,1-3H3
InChIKeySVKYCMFLQREUOS-UHFFFAOYSA-N
XLogP5.17
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-anilinoindole-1-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

tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid
CID 71021217
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-anilinoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-anilinoindole-1-carboxylate (CID 121362687) is tert-butyl 5-anilinoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-anilinoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-anilinoindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(Nc3ccccc3)ccc21.
What is the InChIKey of tert-butyl 5-anilinoindole-1-carboxylate?
The InChIKey is SVKYCMFLQREUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-12-11-14-13-16(9-10-17(14)21)20-15-7-5-4-6-8-15/h4-13,20H,1-3H3.
What are the key properties of tert-butyl 5-anilinoindole-1-carboxylate?
tert-butyl 5-anilinoindole-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-anilinoindole-1-carboxylate is sourced from PubChem (CID 121362687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).