tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate

C18H20ClNO3 — CID 10664394

IUPACtert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc1ccccc1c2O
InChIInChI=1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-12(9-19)15-14(20)8-11-6-4-5-7-13(11)16(15)21/h4-8,12,21H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyMMVVMPIUQAMTGU-GFCCVEGCSA-N
MW333.82 g/mol
LogP4.62
Rot. Bonds1

About tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate

tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate (PubChem CID 10664394) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
PubChem CID10664394
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Nametert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc1ccccc1c2O
InChIInChI=1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-12(9-19)15-14(20)8-11-6-4-5-7-13(11)16(15)21/h4-8,12,21H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyMMVVMPIUQAMTGU-GFCCVEGCSA-N
XLogP4.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one
CID 18401039
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627
tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane
CID 154664747
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 118129635
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate (CID 10664394) is tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc1ccccc1c2O.
What is the InChIKey of tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate?
The InChIKey is MMVVMPIUQAMTGU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-12(9-19)15-14(20)8-11-6-4-5-7-13(11)16(15)21/h4-8,12,21H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate?
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate is sourced from PubChem (CID 10664394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).