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

C19H23NO4 — CID 58260025

IUPACtert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOc1cc2c(c3ccccc13)C(CO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO4/c1-19(2,3)24-18(22)20-10-12(11-21)17-14-8-6-5-7-13(14)16(23-4)9-15(17)20/h5-9,12,21H,10-11H2,1-4H3
InChIKeyKUZLBJPYCXGZNR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.68
Rot. Bonds2

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

tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 58260025) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID58260025
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOc1cc2c(c3ccccc13)C(CO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO4/c1-19(2,3)24-18(22)20-10-12(11-21)17-14-8-6-5-7-13(14)16(23-4)9-15(17)20/h5-9,12,21H,10-11H2,1-4H3
InChIKeyKUZLBJPYCXGZNR-UHFFFAOYSA-N
XLogP3.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl (8S)-8-(hydroxymethyl)-4-methoxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carboxylate
CID 10426942
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
(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
tert-butyl 4-fluoro-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 134879735
tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 73076594
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 146570238
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 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 58260025) is tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate is COc1cc2c(c3ccccc13)C(CO)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is KUZLBJPYCXGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(2,3)24-18(22)20-10-12(11-21)17-14-8-6-5-7-13(14)16(23-4)9-15(17)20/h5-9,12,21H,10-11H2,1-4H3.
What are the key properties of tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 58260025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).