4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide

C28H29FN2O7 — CID 145438593

About 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide

4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide (PubChem CID 145438593) has the molecular formula C28H29FN2O7 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide
• PubChem CID: 145438593
• Molecular Formula: C28H29FN2O7
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.20
• IUPAC Name: 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide
• SMILES: COc1cc(F)c2c(C(=O)N[C@@]3(C)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cn(Cc3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C28H29FN2O7/c1-28(25(34)24(33)22(14-32)38-27(28)36)30-26(35)19-13-31(21-11-18(37-2)10-20(29)23(19)21)12-15-7-8-16-5-3-4-6-17(16)9-15/h3-11,13,22,24-25,27,32-34,36H,12,14H2,1-2H3,(H,30,35)/t22-,24-,25+,27?,28-/m1/s1
• InChIKey: XSHJSVVUWMBERE-NDJATNLGSA-N
• XLogP: 1.91
• TPSA: 133.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide?

The IUPAC name of 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide (CID 145438593) is 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide.

What is the SMILES notation for 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide?

The canonical SMILES for 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide is COc1cc(F)c2c(C(=O)N[C@@]3(C)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cn(Cc3ccc4ccccc4c3)c2c1.

What is the InChIKey of 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide?

The InChIKey is XSHJSVVUWMBERE-NDJATNLGSA-N. The full InChI is InChI=1S/C28H29FN2O7/c1-28(25(34)24(33)22(14-32)38-27(28)36)30-26(35)19-13-31(21-11-18(37-2)10-20(29)23(19)21)12-15-7-8-16-5-3-4-6-17(16)9-15/h3-11,13,22,24-25,27,32-34,36H,12,14H2,1-2H3,(H,30,35)/t22-,24-,25+,27?,28-/m1/s1.

What are the key properties of 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide?

4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 1.91, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide is sourced from PubChem (CID 145438593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).