13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione

C22H18N2O6 — CID 75093511

IUPAC13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione
SMILESO=C1N2c3ccccc3C(=O)C2(c2c[nH]c3ccccc23)C2OC(CO)C(O)C12O
InChIInChI=1S/C22H18N2O6/c25-10-16-18(27)22(29)19(30-16)21(13-9-23-14-7-3-1-5-11(13)14)17(26)12-6-2-4-8-15(12)24(21)20(22)28/h1-9,16,18-19,23,25,27,29H,10H2
InChIKeyGESJIKYYEGPJJU-UHFFFAOYSA-N
MW406.39 g/mol
LogP0.46
Rot. Bonds2

About 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione

13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione (PubChem CID 75093511) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione.

Molecular Properties

Compound Name13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione
PubChem CID75093511
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione
SMILESO=C1N2c3ccccc3C(=O)C2(c2c[nH]c3ccccc23)C2OC(CO)C(O)C12O
InChIInChI=1S/C22H18N2O6/c25-10-16-18(27)22(29)19(30-16)21(13-9-23-14-7-3-1-5-11(13)14)17(26)12-6-2-4-8-15(12)24(21)20(22)28/h1-9,16,18-19,23,25,27,29H,10H2
InChIKeyGESJIKYYEGPJJU-UHFFFAOYSA-N
XLogP0.46
TPSA123.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione with MolForge

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Related Compounds

4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione
CID 74076239
(2S)-2-(4-fluorophenyl)-1-hydroxy-2-(1H-indol-3-yl)indol-3-one
CID 135032572
(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57166169
(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;1H-indol-3-ol
CID 69217007
(3R)-3-hydroxy-3-(1H-indol-3-yl)-1-(thiophen-2-ylmethyl)indol-2-one
CID 7393991
2-hydroxy-2-(1H-indol-3-yl)acenaphthylen-1-one
CID 155935668
(3R)-5-bromo-1-ethyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 1289741
(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 41339183
(2S,3R,4S,5S,6S)-6-[chloro(hydroxy)methyl]-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57265409
[1-(1H-indol-3-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842664
(3S)-5-chloro-3-hydroxy-3-(1H-indol-3-yl)-1-[(2-methylphenyl)methyl]indol-2-one
CID 7275526
(3S)-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one
CID 757506

Frequently Asked Questions

What is the IUPAC name of 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione?
The IUPAC name of 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione (CID 75093511) is 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione.
What is the SMILES notation for 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione?
The canonical SMILES for 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione is O=C1N2c3ccccc3C(=O)C2(c2c[nH]c3ccccc23)C2OC(CO)C(O)C12O.
What is the InChIKey of 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione?
The InChIKey is GESJIKYYEGPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-10-16-18(27)22(29)19(30-16)21(13-9-23-14-7-3-1-5-11(13)14)17(26)12-6-2-4-8-15(12)24(21)20(22)28/h1-9,16,18-19,23,25,27,29H,10H2.
What are the key properties of 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione?
13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione has a molecular weight of 406.39 g/mol, XLogP of 0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione is sourced from PubChem (CID 75093511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).