tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate

C18H21NO2 — CID 166661292

IUPACtert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)[nH]c2c1CCc1ccccc1-2
InChIInChI=1S/C18H21NO2/c1-11-13-10-9-12-7-5-6-8-14(12)16(13)19-15(11)17(20)21-18(2,3)4/h5-8,19H,9-10H2,1-4H3
InChIKeyQSTQQVIORFWLNZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate

tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate (PubChem CID 166661292) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
PubChem CID166661292
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Nametert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)[nH]c2c1CCc1ccccc1-2
InChIInChI=1S/C18H21NO2/c1-11-13-10-9-12-7-5-6-8-14(12)16(13)19-15(11)17(20)21-18(2,3)4/h5-8,19H,9-10H2,1-4H3
InChIKeyQSTQQVIORFWLNZ-UHFFFAOYSA-N
XLogP4.04
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-methyl-1,4-dihydroindeno[1,2-b]pyrrole-2-carboxylate
CID 10105747
benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
CID 102206852
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
tert-butyl 5,6-dihydronaphtho[2,1-b]indolizine-7-carboxylate
CID 132567342
methyl 3-(3-chlorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166154515
methyl 6,11-dihydro-5H-benzo[a]carbazole-8-carboxylate
CID 154810461
methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166154523
3-pyridin-4-yl-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid
CID 166154507
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid
CID 166154545
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate
CID 177498336
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate (CID 166661292) is tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate is Cc1c(C(=O)OC(C)(C)C)[nH]c2c1CCc1ccccc1-2.
What is the InChIKey of tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
The InChIKey is QSTQQVIORFWLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-13-10-9-12-7-5-6-8-14(12)16(13)19-15(11)17(20)21-18(2,3)4/h5-8,19H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate is sourced from PubChem (CID 166661292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).