(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C31H32N2O5 — CID 6667123

IUPAC(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)C3=C[C@@H](c4ccccc4)C[C@@H](OCc4ccc(CO)cc4)O3)c2c1
InChIInChI=1S/C31H32N2O5/c1-36-26-11-12-28-27(17-26)24(18-33-28)13-14-32-31(35)29-15-25(23-5-3-2-4-6-23)16-30(38-29)37-20-22-9-7-21(19-34)8-10-22/h2-12,15,17-18,25,30,33-34H,13-14,16,19-20H2,1H3,(H,32,35)/t25-,30+/m1/s1
InChIKeyFZFXFMXTFWPKBI-RNAHPLFWSA-N
MW512.61 g/mol
LogP4.96
Rot. Bonds10

About (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667123) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667123
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)C3=C[C@@H](c4ccccc4)C[C@@H](OCc4ccc(CO)cc4)O3)c2c1
InChIInChI=1S/C31H32N2O5/c1-36-26-11-12-28-27(17-26)24(18-33-28)13-14-32-31(35)29-15-25(23-5-3-2-4-6-23)16-30(38-29)37-20-22-9-7-21(19-34)8-10-22/h2-12,15,17-18,25,30,33-34H,13-14,16,19-20H2,1H3,(H,32,35)/t25-,30+/m1/s1
InChIKeyFZFXFMXTFWPKBI-RNAHPLFWSA-N
XLogP4.96
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667123) is (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc2[nH]cc(CCNC(=O)C3=C[C@@H](c4ccccc4)C[C@@H](OCc4ccc(CO)cc4)O3)c2c1.
What is the InChIKey of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FZFXFMXTFWPKBI-RNAHPLFWSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-36-26-11-12-28-27(17-26)24(18-33-28)13-14-32-31(35)29-15-25(23-5-3-2-4-6-23)16-30(38-29)37-20-22-9-7-21(19-34)8-10-22/h2-12,15,17-18,25,30,33-34H,13-14,16,19-20H2,1H3,(H,32,35)/t25-,30+/m1/s1.
What are the key properties of (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).