6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide

C30H31N3O5S — CID 145438522

IUPAC6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide
SMILESCC1C(O)CC(CO)OC1O.NC(=O)c1cn(Cc2ccc3ccccc3c2)c2ccc(-c3nccs3)cc12
InChIInChI=1S/C23H17N3OS.C7H14O4/c24-22(27)20-14-26(13-15-5-6-16-3-1-2-4-17(16)11-15)21-8-7-18(12-19(20)21)23-25-9-10-28-23;1-4-6(9)2-5(3-8)11-7(4)10/h1-12,14H,13H2,(H2,24,27);4-10H,2-3H2,1H3
InChIKeyONJSVUCKRMEXJX-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.15
Rot. Bonds5

About 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide

6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide (PubChem CID 145438522) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide
PubChem CID145438522
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Name6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide
SMILESCC1C(O)CC(CO)OC1O.NC(=O)c1cn(Cc2ccc3ccccc3c2)c2ccc(-c3nccs3)cc12
InChIInChI=1S/C23H17N3OS.C7H14O4/c24-22(27)20-14-26(13-15-5-6-16-3-1-2-4-17(16)11-15)21-8-7-18(12-19(20)21)23-25-9-10-28-23;1-4-6(9)2-5(3-8)11-7(4)10/h1-12,14H,13H2,(H2,24,27);4-10H,2-3H2,1H3
InChIKeyONJSVUCKRMEXJX-UHFFFAOYSA-N
XLogP4.15
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide?
The IUPAC name of 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide (CID 145438522) is 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide.
What is the SMILES notation for 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide?
The canonical SMILES for 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide is CC1C(O)CC(CO)OC1O.NC(=O)c1cn(Cc2ccc3ccccc3c2)c2ccc(-c3nccs3)cc12.
What is the InChIKey of 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide?
The InChIKey is ONJSVUCKRMEXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS.C7H14O4/c24-22(27)20-14-26(13-15-5-6-16-3-1-2-4-17(16)11-15)21-8-7-18(12-19(20)21)23-25-9-10-28-23;1-4-6(9)2-5(3-8)11-7(4)10/h1-12,14H,13H2,(H2,24,27);4-10H,2-3H2,1H3.
What are the key properties of 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide?
6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide is sourced from PubChem (CID 145438522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).