2-[(10S)-4-(6-methoxy-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

C21H24N4O4 — CID 86267771

IUPAC2-[(10S)-4-(6-methoxy-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
SMILESCOc1cc(-c2nc3c(c(C(C)(C)O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C21H24N4O4/c1-21(2,26)18-17-20(25-6-7-28-10-12(25)11-29-17)24-19(23-18)15-8-13(27-3)9-16-14(15)4-5-22-16/h4-5,8-9,12,22,26H,6-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyNKUQRYRIXLCJJV-LBPRGKRZSA-N
MW396.45 g/mol
LogP2.46
Rot. Bonds3

About 2-[(10S)-4-(6-methoxy-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-(6-methoxy-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 86267771) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(10S)-4-(6-methoxy-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-(6-methoxy-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 CID86267771
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[(10S)-4-(6-methoxy-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
SMILESCOc1cc(-c2nc3c(c(C(C)(C)O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C21H24N4O4/c1-21(2,26)18-17-20(25-6-7-28-10-12(25)11-29-17)24-19(23-18)15-8-13(27-3)9-16-14(15)4-5-22-16/h4-5,8-9,12,22,26H,6-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyNKUQRYRIXLCJJV-LBPRGKRZSA-N
XLogP2.46
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(10S)-4-(6-methoxy-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-(6-methoxy-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-(6-methoxy-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 86267771) is 2-[(10S)-4-(6-methoxy-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-(6-methoxy-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-(6-methoxy-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 COc1cc(-c2nc3c(c(C(C)(C)O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1.
What is the InChIKey of 2-[(10S)-4-(6-methoxy-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 NKUQRYRIXLCJJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(2,26)18-17-20(25-6-7-28-10-12(25)11-29-17)24-19(23-18)15-8-13(27-3)9-16-14(15)4-5-22-16/h4-5,8-9,12,22,26H,6-7,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[(10S)-4-(6-methoxy-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-(6-methoxy-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 396.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-4-(6-methoxy-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 86267771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).