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

C27H27FN2O6 — CID 145438553

IUPAC5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide
SMILESC[C@]1(NC(=O)c2cn(Cc3ccc4ccccc4c3)c3ccc(F)cc23)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H27FN2O6/c1-27(24(33)23(32)22(14-31)36-26(27)35)29-25(34)20-13-30(21-9-8-18(28)11-19(20)21)12-15-6-7-16-4-2-3-5-17(16)10-15/h2-11,13,22-24,26,31-33,35H,12,14H2,1H3,(H,29,34)/t22-,23-,24+,26?,27-/m1/s1
InChIKeyKOLYXKDHIWWFEN-QZHNKJQCSA-N
MW494.52 g/mol
LogP1.90
Rot. Bonds5

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

5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide (PubChem CID 145438553) has the molecular formula C27H27FN2O6 and a molecular weight of 494.52 g/mol. Its IUPAC name is 5-fluoro-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 Name5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide
PubChem CID145438553
Molecular FormulaC27H27FN2O6
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide
SMILESC[C@]1(NC(=O)c2cn(Cc3ccc4ccccc4c3)c3ccc(F)cc23)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H27FN2O6/c1-27(24(33)23(32)22(14-31)36-26(27)35)29-25(34)20-13-30(21-9-8-18(28)11-19(20)21)12-15-6-7-16-4-2-3-5-17(16)10-15/h2-11,13,22-24,26,31-33,35H,12,14H2,1H3,(H,29,34)/t22-,23-,24+,26?,27-/m1/s1
InChIKeyKOLYXKDHIWWFEN-QZHNKJQCSA-N
XLogP1.90
TPSA124.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145438570
7-methyl-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145438494
4-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145438409
6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145438414
1-[(3-tert-butylphenyl)methyl]-6-methoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145438334
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145201624
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide
CID 145438511
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145201618
6-(hydroxymethyl)-3-methyloxane-2,4-diol;1-(naphthalen-2-ylmethyl)-5-(1,3-thiazol-2-yl)indole-3-carboxamide
CID 145438522
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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 5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide (CID 145438553) is 5-fluoro-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 5-fluoro-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 5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide is C[C@]1(NC(=O)c2cn(Cc3ccc4ccccc4c3)c3ccc(F)cc23)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-fluoro-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 KOLYXKDHIWWFEN-QZHNKJQCSA-N. The full InChI is InChI=1S/C27H27FN2O6/c1-27(24(33)23(32)22(14-31)36-26(27)35)29-25(34)20-13-30(21-9-8-18(28)11-19(20)21)12-15-6-7-16-4-2-3-5-17(16)10-15/h2-11,13,22-24,26,31-33,35H,12,14H2,1H3,(H,29,34)/t22-,23-,24+,26?,27-/m1/s1.
What are the key properties of 5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide?
5-fluoro-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 494.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 145438553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).