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

C28H30N2O8 — CID 145438409

IUPAC4-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
SMILESCOc1cccc2c1c(C(=O)N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)cn2Cc1ccc2ccccc2c1
InChIInChI=1S/C28H30N2O8/c1-37-21-8-4-7-20-23(21)19(13-30(20)12-16-9-10-17-5-2-3-6-18(17)11-16)26(35)29-28(15-32)25(34)24(33)22(14-31)38-27(28)36/h2-11,13,22,24-25,27,31-34,36H,12,14-15H2,1H3,(H,29,35)/t22-,24-,25+,27?,28-/m1/s1
InChIKeySAIMOLOZNBIGGA-NDJATNLGSA-N
MW522.55 g/mol
LogP0.74
Rot. Bonds7

About 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

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 (PubChem CID 145438409) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
PubChem CID145438409
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name4-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
SMILESCOc1cccc2c1c(C(=O)N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)cn2Cc1ccc2ccccc2c1
InChIInChI=1S/C28H30N2O8/c1-37-21-8-4-7-20-23(21)19(13-30(20)12-16-9-10-17-5-2-3-6-18(17)11-16)26(35)29-28(15-32)25(34)24(33)22(14-31)38-27(28)36/h2-11,13,22,24-25,27,31-34,36H,12,14-15H2,1H3,(H,29,35)/t22-,24-,25+,27?,28-/m1/s1
InChIKeySAIMOLOZNBIGGA-NDJATNLGSA-N
XLogP0.74
TPSA153.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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
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-(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
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
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indazole-3-carboxamide
CID 145438618
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
N-cyclohexyl-4-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole-3-carboxamide
CID 144813115
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
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
(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71592548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1c(C(=O)N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)cn2Cc1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is SAIMOLOZNBIGGA-NDJATNLGSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-37-21-8-4-7-20-23(21)19(13-30(20)12-16-9-10-17-5-2-3-6-18(17)11-16)26(35)29-28(15-32)25(34)24(33)22(14-31)38-27(28)36/h2-11,13,22,24-25,27,31-34,36H,12,14-15H2,1H3,(H,29,35)/t22-,24-,25+,27?,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.55 g/mol, XLogP of 0.74, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145438409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).