tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate

C17H22N2O3 — CID 166490368

IUPACtert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
SMILESCC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC=O
InChIInChI=1S/C17H22N2O3/c1-12(18-11-20)9-13-10-19(16(21)22-17(2,3)4)15-8-6-5-7-14(13)15/h5-8,10-12H,9H2,1-4H3,(H,18,20)
InChIKeyQCAJWRKWOVVGOH-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate

tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate (PubChem CID 166490368) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
PubChem CID166490368
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
SMILESCC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC=O
InChIInChI=1S/C17H22N2O3/c1-12(18-11-20)9-13-10-19(16(21)22-17(2,3)4)15-8-6-5-7-14(13)15/h5-8,10-12H,9H2,1-4H3,(H,18,20)
InChIKeyQCAJWRKWOVVGOH-UHFFFAOYSA-N
XLogP3.10
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11136202
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate (CID 166490368) is tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate is CC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC=O.
What is the InChIKey of tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate?
The InChIKey is QCAJWRKWOVVGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(18-11-20)9-13-10-19(16(21)22-17(2,3)4)15-8-6-5-7-14(13)15/h5-8,10-12H,9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate?
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate is sourced from PubChem (CID 166490368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).