tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate

C22H33NO4 — CID 142373045

IUPACtert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
SMILESCC(C)(C)OC=O.CC(C)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23NO2.C5H10O2/c1-12(2)10-13-11-18(16(19)20-17(3,4)5)15-9-7-6-8-14(13)15;1-5(2,3)7-4-6/h6-9,11-12H,10H2,1-5H3;4H,1-3H3
InChIKeyOTPFAGFGNVDYMK-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.58
Rot. Bonds3

About tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate

tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate (PubChem CID 142373045) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
PubChem CID142373045
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
SMILESCC(C)(C)OC=O.CC(C)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23NO2.C5H10O2/c1-12(2)10-13-11-18(16(19)20-17(3,4)5)15-9-7-6-8-14(13)15;1-5(2,3)7-4-6/h6-9,11-12H,10H2,1-5H3;4H,1-3H3
InChIKeyOTPFAGFGNVDYMK-UHFFFAOYSA-N
XLogP5.58
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate (CID 142373045) is tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate is CC(C)(C)OC=O.CC(C)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate?
The InChIKey is OTPFAGFGNVDYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C5H10O2/c1-12(2)10-13-11-18(16(19)20-17(3,4)5)15-9-7-6-8-14(13)15;1-5(2,3)7-4-6/h6-9,11-12H,10H2,1-5H3;4H,1-3H3.
What are the key properties of tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate?
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate is sourced from PubChem (CID 142373045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).