tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate

C14H15Cl2NO3 — CID 150385498

IUPACtert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2c(Cl)c(Cl)ccc21
InChIInChI=1S/C14H15Cl2NO3/c1-14(2,3)20-13(19)17-6-8(7-18)11-10(17)5-4-9(15)12(11)16/h4-6,18H,7H2,1-3H3
InChIKeyHAPPFKVZBJMHOY-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate

tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate (PubChem CID 150385498) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
PubChem CID150385498
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Nametert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2c(Cl)c(Cl)ccc21
InChIInChI=1S/C14H15Cl2NO3/c1-14(2,3)20-13(19)17-6-8(7-18)11-10(17)5-4-9(15)12(11)16/h4-6,18H,7H2,1-3H3
InChIKeyHAPPFKVZBJMHOY-UHFFFAOYSA-N
XLogP4.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
CID 46785701
tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate
CID 170521429
tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate (CID 150385498) is tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CO)c2c(Cl)c(Cl)ccc21.
What is the InChIKey of tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate?
The InChIKey is HAPPFKVZBJMHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-14(2,3)20-13(19)17-6-8(7-18)11-10(17)5-4-9(15)12(11)16/h4-6,18H,7H2,1-3H3.
What are the key properties of tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate?
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate is sourced from PubChem (CID 150385498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).