methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate

C24H24N2O2 — CID 118520349

IUPACmethyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate
SMILESCOC(=O)C(c1c[nH]c2ccccc12)C(C)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C24H24N2O2/c1-15(20-14-26-12-6-8-16-7-5-10-18(20)23(16)26)22(24(27)28-2)19-13-25-21-11-4-3-9-17(19)21/h3-5,7,9-11,13-15,22,25H,6,8,12H2,1-2H3
InChIKeyMDFJJXQVLWHWON-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.13
Rot. Bonds4

About methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate

methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate (PubChem CID 118520349) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate
PubChem CID118520349
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Namemethyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate
SMILESCOC(=O)C(c1c[nH]c2ccccc12)C(C)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C24H24N2O2/c1-15(20-14-26-12-6-8-16-7-5-10-18(20)23(16)26)22(24(27)28-2)19-13-25-21-11-4-3-9-17(19)21/h3-5,7,9-11,13-15,22,25H,6,8,12H2,1-2H3
InChIKeyMDFJJXQVLWHWON-UHFFFAOYSA-N
XLogP5.13
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate
CID 59470965
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
CID 174389343
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate
CID 67017029
[(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone
CID 25165897
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384
cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 159613157
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
N-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate?
The IUPAC name of methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate (CID 118520349) is methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate.
What is the SMILES notation for methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate?
The canonical SMILES for methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate is COC(=O)C(c1c[nH]c2ccccc12)C(C)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate?
The InChIKey is MDFJJXQVLWHWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-15(20-14-26-12-6-8-16-7-5-10-18(20)23(16)26)22(24(27)28-2)19-13-25-21-11-4-3-9-17(19)21/h3-5,7,9-11,13-15,22,25H,6,8,12H2,1-2H3.
What are the key properties of methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate?
methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate has a molecular weight of 372.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 118520349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).