3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol

C30H25N3O3 — CID 91463371

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol
SMILESCOc1ccc(-c2ccc3[nH]cc(-c4c(O)[nH]c(O)c4C4CCc5cccc6ccn4c56)c3c2)cc1
InChIInChI=1S/C30H25N3O3/c1-36-21-9-5-17(6-10-21)20-7-11-24-22(15-20)23(16-31-24)26-27(30(35)32-29(26)34)25-12-8-18-3-2-4-19-13-14-33(25)28(18)19/h2-7,9-11,13-16,25,31-32,34-35H,8,12H2,1H3
InChIKeyMMIZXMPWZVHJCU-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.74
Rot. Bonds4

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol (PubChem CID 91463371) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol
PubChem CID91463371
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol
SMILESCOc1ccc(-c2ccc3[nH]cc(-c4c(O)[nH]c(O)c4C4CCc5cccc6ccn4c56)c3c2)cc1
InChIInChI=1S/C30H25N3O3/c1-36-21-9-5-17(6-10-21)20-7-11-24-22(15-20)23(16-31-24)26-27(30(35)32-29(26)34)25-12-8-18-3-2-4-19-13-14-33(25)28(18)19/h2-7,9-11,13-16,25,31-32,34-35H,8,12H2,1H3
InChIKeyMMIZXMPWZVHJCU-UHFFFAOYSA-N
XLogP6.74
TPSA86.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol with MolForge

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Related Compounds

3-[4-(6-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-cyclohexyl]-1H-indole-5-carbonitrile
CID 9864943
9-Methoxy-N(2)-methylellipticinium
CID 125823
4-{1-[4-(5-Methoxy-1H-indol-3-yl)-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-phenol
CID 44396390
3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
CID 135488027
1H-Pyrido(3,4-b)indol-6-ol, 2,3,4,9-tetrahydro-1-((5-methoxy-3-indolyl)methyl)-
CID 3045956
9-methoxy-2-(methoxymethyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium chloride
CID 9998414
2-(3,5-dimethoxyphenyl)-5-(1H-indol-5-yl)-3-(3-methoxyphenyl)-1-methylindole
CID 44142453
1-((1H-indol-3-yl)methyl)-4-(4-methoxyphenyl)piperidin-4-ol
CID 44438208
7-methoxy-1-(3-methylbut-2-enyl)-3-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyliminomethyl]-9H-carbazol-2-ol
CID 136264469
4-(1H-indol-3-yl)-7-methoxy-3H-pyrrolo[2,3-c]quinoline
CID 145955077
4-(7-methoxy-3H-pyrrolo[2,3-c]quinolin-4-yl)-N,N-dimethylaniline
CID 145955953
4-[1-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylquinoline
CID 141750512

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol (CID 91463371) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol is COc1ccc(-c2ccc3[nH]cc(-c4c(O)[nH]c(O)c4C4CCc5cccc6ccn4c56)c3c2)cc1.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol?
The InChIKey is MMIZXMPWZVHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-36-21-9-5-17(6-10-21)20-7-11-24-22(15-20)23(16-31-24)26-27(30(35)32-29(26)34)25-12-8-18-3-2-4-19-13-14-33(25)28(18)19/h2-7,9-11,13-16,25,31-32,34-35H,8,12H2,1H3.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol has a molecular weight of 475.55 g/mol, XLogP of 6.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-[5-(4-methoxyphenyl)-1H-indol-3-yl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91463371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).