tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane

C20H24ClNO4 — CID 144891971

IUPACtert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
SMILESCC(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)OC(C)(C)C.CCl
InChIInChI=1S/C19H21NO4.CH3Cl/c1-12(21)23-17-11-16-14(13-7-5-6-8-15(13)17)9-10-20(16)18(22)24-19(2,3)4;1-2/h5-8,11H,9-10H2,1-4H3;1H3
InChIKeySPTIYASIUVRASW-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.92
Rot. Bonds1

About tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane

tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane (PubChem CID 144891971) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane.

Molecular Properties

Compound Nametert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
PubChem CID144891971
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Nametert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
SMILESCC(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)OC(C)(C)C.CCl
InChIInChI=1S/C19H21NO4.CH3Cl/c1-12(21)23-17-11-16-14(13-7-5-6-8-15(13)17)9-10-20(16)18(22)24-19(2,3)4;1-2/h5-8,11H,9-10H2,1-4H3;1H3
InChIKeySPTIYASIUVRASW-UHFFFAOYSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane
CID 145158563
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 146570238
tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate
CID 123537664
tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate
CID 15344807
2-ethylthiophene;2,2,2-trichloroethyl 5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 91139428
tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 134338854
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate
CID 57366383
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 86723941
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
CID 66891736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane?
The IUPAC name of tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane (CID 144891971) is tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane.
What is the SMILES notation for tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane?
The canonical SMILES for tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane is CC(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)OC(C)(C)C.CCl.
What is the InChIKey of tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane?
The InChIKey is SPTIYASIUVRASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.CH3Cl/c1-12(21)23-17-11-16-14(13-7-5-6-8-15(13)17)9-10-20(16)18(22)24-19(2,3)4;1-2/h5-8,11H,9-10H2,1-4H3;1H3.
What are the key properties of tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane?
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane has a molecular weight of 377.87 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane is sourced from PubChem (CID 144891971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).