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

C28H36N2O8 — CID 145438334

IUPAC1-[(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
SMILESCOc1ccc2c(C(=O)N[C@@]3(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cn(Cc3cccc(C(C)(C)C)c3)c2c1
InChIInChI=1S/C28H36N2O8/c1-27(2,3)17-7-5-6-16(10-17)12-30-13-20(19-9-8-18(37-4)11-21(19)30)25(35)29-28(15-32)24(34)23(33)22(14-31)38-26(28)36/h5-11,13,22-24,26,31-34,36H,12,14-15H2,1-4H3,(H,29,35)/t22-,23-,24+,26?,28-/m1/s1
InChIKeyKLNJPILRYGLUAO-MHXHTSRGSA-N
MW528.60 g/mol
LogP0.89
Rot. Bonds7

About 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

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 (PubChem CID 145438334) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID145438334
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name1-[(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
SMILESCOc1ccc2c(C(=O)N[C@@]3(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cn(Cc3cccc(C(C)(C)C)c3)c2c1
InChIInChI=1S/C28H36N2O8/c1-27(2,3)17-7-5-6-16(10-17)12-30-13-20(19-9-8-18(37-4)11-21(19)30)25(35)29-28(15-32)24(34)23(33)22(14-31)38-26(28)36/h5-11,13,22-24,26,31-34,36H,12,14-15H2,1-4H3,(H,29,35)/t22-,23-,24+,26?,28-/m1/s1
InChIKeyKLNJPILRYGLUAO-MHXHTSRGSA-N
XLogP0.89
TPSA153.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 139527277
1-benzyl-N-[(2,4-dimethoxyphenyl)methyl]indole-3-carboxamide
CID 11718287
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate
CID 145201605
1-[(3,4-dichlorophenyl)methyl]-5-methoxy-N-methylindole-3-carboxamide
CID 145438430
N-[[1-[(3-fluorophenyl)methyl]-6-methoxyindol-3-yl]methyl]cyclopropanamine
CID 58171024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(C(=O)N[C@@]3(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cn(Cc3cccc(C(C)(C)C)c3)c2c1.
What is the InChIKey of 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?
The InChIKey is KLNJPILRYGLUAO-MHXHTSRGSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-27(2,3)17-7-5-6-16(10-17)12-30-13-20(19-9-8-18(37-4)11-21(19)30)25(35)29-28(15-32)24(34)23(33)22(14-31)38-26(28)36/h5-11,13,22-24,26,31-34,36H,12,14-15H2,1-4H3,(H,29,35)/t22-,23-,24+,26?,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 528.60 g/mol, XLogP of 0.89, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145438334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).