4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide

C26H32N2O6 — CID 59740083

IUPAC4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide
SMILESCc1cccc2c1c(Cc1ccc(CCCC(N)=O)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H32N2O6/c1-15-4-2-6-19-22(15)18(12-17-10-8-16(9-11-17)5-3-7-21(27)30)13-28(19)26-25(33)24(32)23(31)20(14-29)34-26/h2,4,6,8-11,13,20,23-26,29,31-33H,3,5,7,12,14H2,1H3,(H2,27,30)/t20-,23-,24+,25-,26-/m1/s1
InChIKeyLETNVTYWENNWMT-DDLBMNSQSA-N
MW468.55 g/mol
LogP1.32
Rot. Bonds8

About 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide

4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide (PubChem CID 59740083) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide
PubChem CID59740083
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide
SMILESCc1cccc2c1c(Cc1ccc(CCCC(N)=O)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H32N2O6/c1-15-4-2-6-19-22(15)18(12-17-10-8-16(9-11-17)5-3-7-21(27)30)13-28(19)26-25(33)24(32)23(31)20(14-29)34-26/h2,4,6,8-11,13,20,23-26,29,31-33H,3,5,7,12,14H2,1H3,(H2,27,30)/t20-,23-,24+,25-,26-/m1/s1
InChIKeyLETNVTYWENNWMT-DDLBMNSQSA-N
XLogP1.32
TPSA138.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide?
The IUPAC name of 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide (CID 59740083) is 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide.
What is the SMILES notation for 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide?
The canonical SMILES for 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide is Cc1cccc2c1c(Cc1ccc(CCCC(N)=O)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide?
The InChIKey is LETNVTYWENNWMT-DDLBMNSQSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-15-4-2-6-19-22(15)18(12-17-10-8-16(9-11-17)5-3-7-21(27)30)13-28(19)26-25(33)24(32)23(31)20(14-29)34-26/h2,4,6,8-11,13,20,23-26,29,31-33H,3,5,7,12,14H2,1H3,(H2,27,30)/t20-,23-,24+,25-,26-/m1/s1.
What are the key properties of 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide?
4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide has a molecular weight of 468.55 g/mol, XLogP of 1.32, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide is sourced from PubChem (CID 59740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).