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

C25H24N2O4 — CID 59470965

IUPACdimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate
SMILESCOC(=O)C(c1c[nH]c2ccccc12)C(C(=O)OC)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C25H24N2O4/c1-30-24(28)21(18-13-26-20-11-4-3-9-16(18)20)22(25(29)31-2)19-14-27-12-6-8-15-7-5-10-17(19)23(15)27/h3-5,7,9-11,13-14,21-22,26H,6,8,12H2,1-2H3
InChIKeyHUGCENKZPCLLFR-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.28
Rot. Bonds5

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

dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate (PubChem CID 59470965) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate
PubChem CID59470965
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namedimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate
SMILESCOC(=O)C(c1c[nH]c2ccccc12)C(C(=O)OC)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C25H24N2O4/c1-30-24(28)21(18-13-26-20-11-4-3-9-16(18)20)22(25(29)31-2)19-14-27-12-6-8-15-7-5-10-17(19)23(15)27/h3-5,7,9-11,13-14,21-22,26H,6,8,12H2,1-2H3
InChIKeyHUGCENKZPCLLFR-UHFFFAOYSA-N
XLogP4.28
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
CID 174389343
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
[(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
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-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
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate
CID 91472951
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
CID 87450999

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate?
The IUPAC name of 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) is dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate?
The canonical SMILES for dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate is COC(=O)C(c1c[nH]c2ccccc12)C(C(=O)OC)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate?
The InChIKey is HUGCENKZPCLLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-30-24(28)21(18-13-26-20-11-4-3-9-16(18)20)22(25(29)31-2)19-14-27-12-6-8-15-7-5-10-17(19)23(15)27/h3-5,7,9-11,13-14,21-22,26H,6,8,12H2,1-2H3.
What are the key properties of dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate?
dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate has a molecular weight of 416.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate is sourced from PubChem (CID 59470965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).