tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate

C23H28ClNO5 — CID 11212678

IUPACtert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClNO5/c1-22(2,3)29-20(26)25-13-14(12-24)19-16-10-8-7-9-15(16)18(11-17(19)25)28-21(27)30-23(4,5)6/h7-11,14H,12-13H2,1-6H3
InChIKeyGXJBTQKREFCYCD-UHFFFAOYSA-N
MW433.93 g/mol
LogP6.23
Rot. Bonds2

About tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 11212678) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID11212678
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Nametert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClNO5/c1-22(2,3)29-20(26)25-13-14(12-24)19-16-10-8-7-9-15(16)18(11-17(19)25)28-21(27)30-23(4,5)6/h7-11,14H,12-13H2,1-6H3
InChIKeyGXJBTQKREFCYCD-UHFFFAOYSA-N
XLogP6.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.93
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
[3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 138457861
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 118129635
tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 118129571
tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 146570238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 11212678) is tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is GXJBTQKREFCYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-22(2,3)29-20(26)25-13-14(12-24)19-16-10-8-7-9-15(16)18(11-17(19)25)28-21(27)30-23(4,5)6/h7-11,14H,12-13H2,1-6H3.
What are the key properties of tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 433.93 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 11212678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).