3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol

C25H23N3O4 — CID 90981039

IUPAC3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol
SMILESCOc1ccc2c(-c3c(O)[nH]c(O)c3-c3cn4c5c(cccc35)CC(CO)C4)c[nH]c2c1
InChIInChI=1S/C25H23N3O4/c1-32-15-5-6-16-18(9-26-20(16)8-15)21-22(25(31)27-24(21)30)19-11-28-10-13(12-29)7-14-3-2-4-17(19)23(14)28/h2-6,8-9,11,13,26-27,29-31H,7,10,12H2,1H3
InChIKeyRMBKUDDSSJTECU-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.37
Rot. Bonds4

About 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol

3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol (PubChem CID 90981039) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol
PubChem CID90981039
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol
SMILESCOc1ccc2c(-c3c(O)[nH]c(O)c3-c3cn4c5c(cccc35)CC(CO)C4)c[nH]c2c1
InChIInChI=1S/C25H23N3O4/c1-32-15-5-6-16-18(9-26-20(16)8-15)21-22(25(31)27-24(21)30)19-11-28-10-13(12-29)7-14-3-2-4-17(19)23(14)28/h2-6,8-9,11,13,26-27,29-31H,7,10,12H2,1H3
InChIKeyRMBKUDDSSJTECU-UHFFFAOYSA-N
XLogP4.37
TPSA106.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol with MolForge

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Related Compounds

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CID 9972296
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CID 10222461
4-{1-[4-(5-Methoxy-1H-indol-3-yl)-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-phenol
CID 44396390
4-(4-Iodophenyl)-1-((4-methoxy-1H-indol-3-yl)methyl)-piperidin-4-ol oxalate
CID 46912547
6-Methoxy-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10475895
(9-methoxy-11H-pyrido[4,3-a]carbazol-6-yl)methanamine
CID 76853169
N-[(9-methoxy-11H-pyrido[4,3-a]carbazol-6-yl)methyl]acetamide
CID 77105820
1-(9-methoxy-11H-pyrido[4,3-a]carbazol-6-yl)-N,N-dimethylmethanamine
CID 77105821
1H-Pyrido(3,4-b)indol-6-ol, 2,3,4,9-tetrahydro-1-((5-methoxy-3-indolyl)methyl)-
CID 3045956
(E)-4-(2-(6-methoxy-1H-indol-3-yl)vinyl)-1-methylpyridin-1-ium iodide
CID 24747662
2-(6-methoxy-1H-indol-3-yl)quinoline-3-carbonitrile
CID 57384028
3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole
CID 134144692

Frequently Asked Questions

What is the IUPAC name of 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol (CID 90981039) is 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol is COc1ccc2c(-c3c(O)[nH]c(O)c3-c3cn4c5c(cccc35)CC(CO)C4)c[nH]c2c1.
What is the InChIKey of 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol?
The InChIKey is RMBKUDDSSJTECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-32-15-5-6-16-18(9-26-20(16)8-15)21-22(25(31)27-24(21)30)19-11-28-10-13(12-29)7-14-3-2-4-17(19)23(14)28/h2-6,8-9,11,13,26-27,29-31H,7,10,12H2,1H3.
What are the key properties of 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol?
3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol has a molecular weight of 429.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 90981039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).