methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate

C19H17NO3 — CID 12637453

IUPACmethyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate
SMILESCOC(=O)C1CC2C1c1ccccc1N2C(=O)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-23-19(22)14-11-16-17(14)13-9-5-6-10-15(13)20(16)18(21)12-7-3-2-4-8-12/h2-10,14,16-17H,11H2,1H3
InChIKeyLRNAVOZXONPVAU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.99
Rot. Bonds2

About methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate

methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate (PubChem CID 12637453) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate
PubChem CID12637453
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate
SMILESCOC(=O)C1CC2C1c1ccccc1N2C(=O)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-23-19(22)14-11-16-17(14)13-9-5-6-10-15(13)20(16)18(21)12-7-3-2-4-8-12/h2-10,14,16-17H,11H2,1H3
InChIKeyLRNAVOZXONPVAU-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Allyl-3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid methyl ester
CID 5100549
ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194592
ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194594
2-(1-Dodecyl-2-oxoindolin-3-yl)acetic acid
CID 44577009
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
3-(1-benzoyl-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 3648869
1-benzoyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12842041
methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
CID 138980177
methyl (Z)-2-[(3-fluoro-1-methyl-2-oxoindol-3-yl)methyl]-3-phenylprop-2-enoate
CID 138980178
(3aS,8bR)-4-benzoyl-8b-fluoro-1,3a-dihydrofuro[2,3-b]indol-2-one
CID 154714580
methyl 2-[(3S)-3-fluoro-1-methyl-2-oxoindol-3-yl]acetate
CID 176438621
2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 11792078

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate?
The IUPAC name of methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate (CID 12637453) is methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate.
What is the SMILES notation for methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate?
The canonical SMILES for methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate is COC(=O)C1CC2C1c1ccccc1N2C(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate?
The InChIKey is LRNAVOZXONPVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-23-19(22)14-11-16-17(14)13-9-5-6-10-15(13)20(16)18(21)12-7-3-2-4-8-12/h2-10,14,16-17H,11H2,1H3.
What are the key properties of methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate?
methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-1,2,2a,7b-tetrahydrocyclobuta[b]indole-1-carboxylate is sourced from PubChem (CID 12637453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).