tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

C20H22ClNO4 — CID 15485854

IUPACtert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H22ClNO4/c1-12(23)25-17-9-16-18(15-8-6-5-7-14(15)17)13(10-21)11-22(16)19(24)26-20(2,3)4/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1
InChIKeyZRKDETNIGZDSOH-CYBMUJFWSA-N
MW375.85 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 15485854) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID15485854
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nametert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H22ClNO4/c1-12(23)25-17-9-16-18(15-8-6-5-7-14(15)17)13(10-21)11-22(16)19(24)26-20(2,3)4/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1
InChIKeyZRKDETNIGZDSOH-CYBMUJFWSA-N
XLogP4.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.84
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 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
[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 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
[3-[5-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3,4-thiadiazole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 146247532
[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 118261679
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
CID 145158651
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
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
CID 144891971
[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 139380545
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 15485854) is tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is ZRKDETNIGZDSOH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-12(23)25-17-9-16-18(15-8-6-5-7-14(15)17)13(10-21)11-22(16)19(24)26-20(2,3)4/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 15485854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).