tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate

C17H21N3O2 — CID 163283186

IUPACtert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate
SMILESCC(C)(C#N)Nc1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-10-9-12-13(7-6-8-14(12)20)19-17(4,5)11-18/h6-10,19H,1-5H3
InChIKeyOPDYJHQDUGJFGX-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate

tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate (PubChem CID 163283186) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate
PubChem CID163283186
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate
SMILESCC(C)(C#N)Nc1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-10-9-12-13(7-6-8-14(12)20)19-17(4,5)11-18/h6-10,19H,1-5H3
InChIKeyOPDYJHQDUGJFGX-UHFFFAOYSA-N
XLogP4.14
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate
CID 168547373
tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
CID 162401916
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
CID 170598333
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
CID 23544628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate (CID 163283186) is tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate is CC(C)(C#N)Nc1cccc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate?
The InChIKey is OPDYJHQDUGJFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-10-9-12-13(7-6-8-14(12)20)19-17(4,5)11-18/h6-10,19H,1-5H3.
What are the key properties of tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate?
tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate is sourced from PubChem (CID 163283186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).