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

C18H21NO4 — CID 164820784

IUPACtert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)c2c1cc(O)c1ccccc21
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-9-11(10-20)16-13-7-5-4-6-12(13)15(21)8-14(16)19/h4-8,11,20-21H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyAKDZSDFBRGLSAO-NSHDSACASA-N
MW315.37 g/mol
LogP3.38
Rot. Bonds1

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

tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 164820784) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID164820784
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nametert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)c2c1cc(O)c1ccccc21
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-9-11(10-20)16-13-7-5-4-6-12(13)15(21)8-14(16)19/h4-8,11,20-21H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyAKDZSDFBRGLSAO-NSHDSACASA-N
XLogP3.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627
tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate
CID 15344807
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 (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl 1-(acetyloxymethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 11279796
tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 73076594
tert-butyl 4-fluoro-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 134879735
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
1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 154140456

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 164820784) is tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)c2c1cc(O)c1ccccc21.
What is the InChIKey of tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is AKDZSDFBRGLSAO-NSHDSACASA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-9-11(10-20)16-13-7-5-4-6-12(13)15(21)8-14(16)19/h4-8,11,20-21H,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 164820784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).