3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol

C23H19N3O3 — CID 123848784

IUPAC3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol
SMILESOc1[nH]c(O)c(-c2cn3c4c(cccc24)[C@@H](O)CC3)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O3/c27-18-8-9-26-11-16(13-5-3-6-14(18)21(13)26)20-19(22(28)25-23(20)29)15-10-24-17-7-2-1-4-12(15)17/h1-7,10-11,18,24-25,27-29H,8-9H2/t18-/m0/s1
InChIKeyFFSZCITVUZYHNU-SFHVURJKSA-N
MW385.42 g/mol
LogP4.63
Rot. Bonds2

About 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol

3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol (PubChem CID 123848784) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol
PubChem CID123848784
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol
SMILESOc1[nH]c(O)c(-c2cn3c4c(cccc24)[C@@H](O)CC3)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O3/c27-18-8-9-26-11-16(13-5-3-6-14(18)21(13)26)20-19(22(28)25-23(20)29)15-10-24-17-7-2-1-4-12(15)17/h1-7,10-11,18,24-25,27-29H,8-9H2/t18-/m0/s1
InChIKeyFFSZCITVUZYHNU-SFHVURJKSA-N
XLogP4.63
TPSA97.20 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol with MolForge

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Related Compounds

(3S,4S)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 57405790
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-diol
CID 91429863
3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22556849
[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
trans-(4R,5R)-4-[(9R)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-[(9R)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(6-methyl-1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione
CID 158751570
3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;(3R,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 162241566
3-[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]-1H-indole
CID 102223684
3-(1-methylpyrazol-4-yl)-1H-indole
CID 118064780
3-[4-(1H-indol-3-yl)phenyl]-1H-indole
CID 175007681
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
4,5-bis(1H-indol-3-yl)-1,2-dihydropyrazol-3-one
CID 127051436
1-[4-(1H-indol-3-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol
CID 69344223

Frequently Asked Questions

What is the IUPAC name of 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol (CID 123848784) is 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol is Oc1[nH]c(O)c(-c2cn3c4c(cccc24)[C@@H](O)CC3)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol?
The InChIKey is FFSZCITVUZYHNU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19N3O3/c27-18-8-9-26-11-16(13-5-3-6-14(18)21(13)26)20-19(22(28)25-23(20)29)15-10-24-17-7-2-1-4-12(15)17/h1-7,10-11,18,24-25,27-29H,8-9H2/t18-/m0/s1.
What are the key properties of 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol?
3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol has a molecular weight of 385.42 g/mol, XLogP of 4.63, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 123848784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).