tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate

C18H23ClN2O4 — CID 155978298

IUPACtert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H23ClN2O4/c1-17(2,3)24-15(22)20-13-11-9-7-8-10-12(11)21(14(13)19)16(23)25-18(4,5)6/h7-10H,1-6H3,(H,20,22)
InChIKeyABAWZJJQEAQFDK-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.42
Rot. Bonds1

About tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate

tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate (PubChem CID 155978298) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
PubChem CID155978298
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Nametert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H23ClN2O4/c1-17(2,3)24-15(22)20-13-11-9-7-8-10-12(11)21(14(13)19)16(23)25-18(4,5)6/h7-10H,1-6H3,(H,20,22)
InChIKeyABAWZJJQEAQFDK-UHFFFAOYSA-N
XLogP5.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-acetyl-2-chloroindol-3-yl)-2-chloroacetamide
CID 788167
N-(1-acetyl-2-chloroindol-3-yl)acetamide
CID 788168
1-(1,1-Dimethylethyl) 2-borono-4-chloro-1H-indole-1-carboxylate
CID 11033775
tert-Butyl (1-methyl-1H-indol-3-yl)carbamate
CID 49850832
tert-Butyl 2-(4-chlorophenyl)-1H-indole-1-carboxylate
CID 85740985
1-Boc-6-chloroindole-2-boronic acid
CID 44119151
tert-Butyl {1-[3-chloro-1-(3-fluorophenyl)-1H-indol-2-yl]ethyl}carbamate
CID 58565370
tert-butyl 2-(3-((tert-butoxycarbonyl)amino)-6-chloropyridin-2-yl)-5-fluoro-1H-indole-1-carboxylate
CID 90333457
tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate
CID 123997848
Tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate
CID 129269210
Tert-butyl 2-(chloromethyl)-7-fluoroindole-1-carboxylate
CID 129269300
Tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate
CID 144679756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate (CID 155978298) is tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate is CC(C)(C)OC(=O)Nc1c(Cl)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?
The InChIKey is ABAWZJJQEAQFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-17(2,3)24-15(22)20-13-11-9-7-8-10-12(11)21(14(13)19)16(23)25-18(4,5)6/h7-10H,1-6H3,(H,20,22).
What are the key properties of tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate?
tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate is sourced from PubChem (CID 155978298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).