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

C23H25Cl2N3O8 — CID 145438618

IUPAC1-[(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
SMILESCOc1ccc2c(C(=O)N[C@@]3(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)nn(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C23H25Cl2N3O8/c1-35-12-3-4-13-16(7-12)28(8-11-2-5-14(24)15(25)6-11)27-18(13)21(33)26-23(10-30)20(32)19(31)17(9-29)36-22(23)34/h2-7,17,19-20,22,29-32,34H,8-10H2,1H3,(H,26,33)/t17-,19-,20+,22?,23-/m1/s1
InChIKeyFPLHWINDVMHZLO-SLXGCCRWSA-N
MW542.37 g/mol
LogP0.29
Rot. Bonds7

About 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

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 (PubChem CID 145438618) has the molecular formula C23H25Cl2N3O8 and a molecular weight of 542.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID145438618
Molecular FormulaC23H25Cl2N3O8
Molecular Weight542.37 g/mol
Exact Mass541.10
IUPAC Name1-[(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
SMILESCOc1ccc2c(C(=O)N[C@@]3(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)nn(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C23H25Cl2N3O8/c1-35-12-3-4-13-16(7-12)28(8-11-2-5-14(24)15(25)6-11)27-18(13)21(33)26-23(10-30)20(32)19(31)17(9-29)36-22(23)34/h2-7,17,19-20,22,29-32,34H,8-10H2,1H3,(H,26,33)/t17-,19-,20+,22?,23-/m1/s1
InChIKeyFPLHWINDVMHZLO-SLXGCCRWSA-N
XLogP0.29
TPSA166.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.37
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
(1-benzyl-6-methoxyindazol-3-yl)-phenylmethanone
CID 10472547
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-(1-benzyl-6-methoxyindazol-3-yl)-N-hydroxyfuran-2-carboxamide
CID 11349031
1-[(3,4-dichlorophenyl)methyl]-5-methoxy-N-methylindole-3-carboxamide
CID 145438430
2-(1-benzyl-6-methoxyindazol-3-yl)furan-3-carboxylic acid
CID 141023866
1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride
CID 166984682
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
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(C(=O)N[C@@]3(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)nn(Cc3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of 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?
The InChIKey is FPLHWINDVMHZLO-SLXGCCRWSA-N. The full InChI is InChI=1S/C23H25Cl2N3O8/c1-35-12-3-4-13-16(7-12)28(8-11-2-5-14(24)15(25)6-11)27-18(13)21(33)26-23(10-30)20(32)19(31)17(9-29)36-22(23)34/h2-7,17,19-20,22,29-32,34H,8-10H2,1H3,(H,26,33)/t17-,19-,20+,22?,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.37 g/mol, XLogP of 0.29, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145438618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).