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

C31H30N2O5 — CID 6668512

IUPAC(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C31H30N2O5/c1-21(35)33-18-27(26-9-5-6-10-28(26)33)25-15-29(31(36)32-17-22-7-3-2-4-8-22)38-30(16-25)37-20-24-13-11-23(19-34)12-14-24/h2-15,18,25,30,34H,16-17,19-20H2,1H3,(H,32,36)/t25-,30+/m1/s1
InChIKeyHTBWZVXYGBAYPV-RNAHPLFWSA-N
MW510.59 g/mol
LogP5.04
Rot. Bonds8

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

(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668512) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668512
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C31H30N2O5/c1-21(35)33-18-27(26-9-5-6-10-28(26)33)25-15-29(31(36)32-17-22-7-3-2-4-8-22)38-30(16-25)37-20-24-13-11-23(19-34)12-14-24/h2-15,18,25,30,34H,16-17,19-20H2,1H3,(H,32,36)/t25-,30+/m1/s1
InChIKeyHTBWZVXYGBAYPV-RNAHPLFWSA-N
XLogP5.04
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667305
(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930774
(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6666987
8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6670550
(2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670572
(2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668384
(2R,4R)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667072
(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670255
(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670468
(2R,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669940
4-(9H-fluoren-1-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 3269349
(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986438

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668512) is (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21.
What is the InChIKey of (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HTBWZVXYGBAYPV-RNAHPLFWSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-21(35)33-18-27(26-9-5-6-10-28(26)33)25-15-29(31(36)32-17-22-7-3-2-4-8-22)38-30(16-25)37-20-24-13-11-23(19-34)12-14-24/h2-15,18,25,30,34H,16-17,19-20H2,1H3,(H,32,36)/t25-,30+/m1/s1.
What are the key properties of (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).