tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate

C17H21NO4 — CID 167477309

IUPACtert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
SMILESCC1COCc2c1c1cc(O)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-10-8-21-9-14-15(10)12-7-11(19)5-6-13(12)18(14)16(20)22-17(2,3)4/h5-7,10,19H,8-9H2,1-4H3
InChIKeyVRGFCAPGJWPBIR-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.76
Rot. Bonds

About tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate

tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate (PubChem CID 167477309) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
PubChem CID167477309
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
SMILESCC1COCc2c1c1cc(O)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-10-8-21-9-14-15(10)12-7-11(19)5-6-13(12)18(14)16(20)22-17(2,3)4/h5-7,10,19H,8-9H2,1-4H3
InChIKeyVRGFCAPGJWPBIR-UHFFFAOYSA-N
XLogP3.76
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
CID 175847130
acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate
CID 18914660
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
tert-butyl 5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
CID 167467790
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 16666753
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate (CID 167477309) is tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate is CC1COCc2c1c1cc(O)ccc1n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
The InChIKey is VRGFCAPGJWPBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-8-21-9-14-15(10)12-7-11(19)5-6-13(12)18(14)16(20)22-17(2,3)4/h5-7,10,19H,8-9H2,1-4H3.
What are the key properties of tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 167477309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).