1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole

C42H41NO5 — CID 71485419

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
SMILESCOc1ccc(Cn2cc([C@@H]3OC[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C42H41NO5/c1-44-35-23-21-31(22-24-35)25-43-26-37(36-19-11-12-20-38(36)43)40-42(47-29-34-17-9-4-10-18-34)41(46-28-33-15-7-3-8-16-33)39(30-48-40)45-27-32-13-5-2-6-14-32/h2-24,26,39-42H,25,27-30H2,1H3/t39-,40+,41+,42+/m1/s1
InChIKeyJGZYTGNYEIQAKY-IYHZCDIESA-N
MW639.79 g/mol
LogP8.53
Rot. Bonds13

About 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole

1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole (PubChem CID 71485419) has the molecular formula C42H41NO5 and a molecular weight of 639.79 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
PubChem CID71485419
Molecular FormulaC42H41NO5
Molecular Weight639.79 g/mol
Exact Mass639.30
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
SMILESCOc1ccc(Cn2cc([C@@H]3OC[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C42H41NO5/c1-44-35-23-21-31(22-24-35)25-43-26-37(36-19-11-12-20-38(36)43)40-42(47-29-34-17-9-4-10-18-34)41(46-28-33-15-7-3-8-16-33)39(30-48-40)45-27-32-13-5-2-6-14-32/h2-24,26,39-42H,25,27-30H2,1H3/t39-,40+,41+,42+/m1/s1
InChIKeyJGZYTGNYEIQAKY-IYHZCDIESA-N
XLogP8.53
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole (CID 71485419) is 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole is COc1ccc(Cn2cc([C@@H]3OC[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
The InChIKey is JGZYTGNYEIQAKY-IYHZCDIESA-N. The full InChI is InChI=1S/C42H41NO5/c1-44-35-23-21-31(22-24-35)25-43-26-37(36-19-11-12-20-38(36)43)40-42(47-29-34-17-9-4-10-18-34)41(46-28-33-15-7-3-8-16-33)39(30-48-40)45-27-32-13-5-2-6-14-32/h2-24,26,39-42H,25,27-30H2,1H3/t39-,40+,41+,42+/m1/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole has a molecular weight of 639.79 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole is sourced from PubChem (CID 71485419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).