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

C24H21N3O2 — CID 91506876

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol
SMILESCn1cc(-c2c(O)[nH]c(O)c2-c2cn3c4c(cccc24)CCC3)c2ccccc21
InChIInChI=1S/C24H21N3O2/c1-26-12-17(15-8-2-3-10-19(15)26)20-21(24(29)25-23(20)28)18-13-27-11-5-7-14-6-4-9-16(18)22(14)27/h2-4,6,8-10,12-13,25,28-29H,5,7,11H2,1H3
InChIKeyITXLBAAJFLUBEN-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.15
Rot. Bonds2

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

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol (PubChem CID 91506876) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol
PubChem CID91506876
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol
SMILESCn1cc(-c2c(O)[nH]c(O)c2-c2cn3c4c(cccc24)CCC3)c2ccccc21
InChIInChI=1S/C24H21N3O2/c1-26-12-17(15-8-2-3-10-19(15)26)20-21(24(29)25-23(20)28)18-13-27-11-5-7-14-6-4-9-16(18)22(14)27/h2-4,6,8-10,12-13,25,28-29H,5,7,11H2,1H3
InChIKeyITXLBAAJFLUBEN-UHFFFAOYSA-N
XLogP5.15
TPSA66.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 19696434
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol
CID 91608355
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CID 116983734
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrrole-2,5-dione
CID 89497240
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2-(1-methylindol-3-yl)phenol
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1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
CID 58329544
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-amine
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4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one
CID 58329502
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione
CID 20729412
[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

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol (CID 91506876) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol is Cn1cc(-c2c(O)[nH]c(O)c2-c2cn3c4c(cccc24)CCC3)c2ccccc21.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol?
The InChIKey is ITXLBAAJFLUBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-26-12-17(15-8-2-3-10-19(15)26)20-21(24(29)25-23(20)28)18-13-27-11-5-7-14-6-4-9-16(18)22(14)27/h2-4,6,8-10,12-13,25,28-29H,5,7,11H2,1H3.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol has a molecular weight of 383.45 g/mol, XLogP of 5.15, 2 rotatable bonds, 3 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-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91506876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).