2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

C20H22N4O3 — CID 86267770

IUPAC2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21
InChIInChI=1S/C20H22N4O3/c1-20(2,25)17-16-19(24-8-9-26-10-12(24)11-27-16)23-18(22-17)14-4-3-5-15-13(14)6-7-21-15/h3-7,12,21,25H,8-11H2,1-2H3/t12-/m0/s1
InChIKeyGJFMOWCJOAOSCY-LBPRGKRZSA-N
MW366.42 g/mol
LogP2.45
Rot. Bonds2

About 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (PubChem CID 86267770) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
PubChem CID86267770
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21
InChIInChI=1S/C20H22N4O3/c1-20(2,25)17-16-19(24-8-9-26-10-12(24)11-27-16)23-18(22-17)14-4-3-5-15-13(14)6-7-21-15/h3-7,12,21,25H,8-11H2,1-2H3/t12-/m0/s1
InChIKeyGJFMOWCJOAOSCY-LBPRGKRZSA-N
XLogP2.45
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The IUPAC name of 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (CID 86267770) is 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.
What is the SMILES notation for 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The canonical SMILES for 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is CC(C)(O)c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21.
What is the InChIKey of 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The InChIKey is GJFMOWCJOAOSCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,25)17-16-19(24-8-9-26-10-12(24)11-27-16)23-18(22-17)14-4-3-5-15-13(14)6-7-21-15/h3-7,12,21,25H,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol has a molecular weight of 366.42 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is sourced from PubChem (CID 86267770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).