tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate

C14H16ClNO3 — CID 101043387

IUPACtert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2cc(Cl)ccc21
InChIInChI=1S/C14H16ClNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-6-10(15)4-5-12(11)16/h4-7,17H,8H2,1-3H3
InChIKeyMSSZEQUTTPIZDD-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate

tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate (PubChem CID 101043387) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
PubChem CID101043387
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nametert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2cc(Cl)ccc21
InChIInChI=1S/C14H16ClNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-6-10(15)4-5-12(11)16/h4-7,17H,8H2,1-3H3
InChIKeyMSSZEQUTTPIZDD-UHFFFAOYSA-N
XLogP3.57
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
CID 123437889
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
2-(1-acetyl-5-chloroindol-3-yl)acetic acid
CID 175397718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate (CID 101043387) is tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CO)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate?
The InChIKey is MSSZEQUTTPIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-6-10(15)4-5-12(11)16/h4-7,17H,8H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate?
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate is sourced from PubChem (CID 101043387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).