tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate

C20H24BrNO5 — CID 73076594

IUPACtert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOCOc1c(Br)c2c(c3ccccc13)C(CO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrNO5/c1-20(2,3)27-19(24)22-9-12(10-23)15-13-7-5-6-8-14(13)18(26-11-25-4)16(21)17(15)22/h5-8,12,23H,9-11H2,1-4H3
InChIKeyHILIKCHUQUGGBZ-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 73076594) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID73076594
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Nametert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOCOc1c(Br)c2c(c3ccccc13)C(CO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrNO5/c1-20(2,3)27-19(24)22-9-12(10-23)15-13-7-5-6-8-14(13)18(26-11-25-4)16(21)17(15)22/h5-8,12,23H,9-11H2,1-4H3
InChIKeyHILIKCHUQUGGBZ-UHFFFAOYSA-N
XLogP4.42
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-fluoro-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 134879735
tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10940725
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983
(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 165027934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 73076594) is tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate is COCOc1c(Br)c2c(c3ccccc13)C(CO)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is HILIKCHUQUGGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO5/c1-20(2,3)27-19(24)22-9-12(10-23)15-13-7-5-6-8-14(13)18(26-11-25-4)16(21)17(15)22/h5-8,12,23H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 438.32 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 73076594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).