(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C29H34N2O5 — CID 23818522

IUPAC(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C29H34N2O5/c1-3-35-29-23(13-9-17-32)24(25-19-31(20(2)33)26-14-8-7-12-22(25)26)18-27(36-29)28(34)30-16-15-21-10-5-4-6-11-21/h4-8,10-12,14,18-19,23-24,29,32H,3,9,13,15-17H2,1-2H3,(H,30,34)/t23-,24-,29+/m0/s1
InChIKeyUQGPZBLWCNBHJB-NDIVSWGXSA-N
MW490.60 g/mol
LogP4.41
Rot. Bonds10

About (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23818522) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23818522
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C29H34N2O5/c1-3-35-29-23(13-9-17-32)24(25-19-31(20(2)33)26-14-8-7-12-22(25)26)18-27(36-29)28(34)30-16-15-21-10-5-4-6-11-21/h4-8,10-12,14,18-19,23-24,29,32H,3,9,13,15-17H2,1-2H3,(H,30,34)/t23-,24-,29+/m0/s1
InChIKeyUQGPZBLWCNBHJB-NDIVSWGXSA-N
XLogP4.41
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23818522) is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UQGPZBLWCNBHJB-NDIVSWGXSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-3-35-29-23(13-9-17-32)24(25-19-31(20(2)33)26-14-8-7-12-22(25)26)18-27(36-29)28(34)30-16-15-21-10-5-4-6-11-21/h4-8,10-12,14,18-19,23-24,29,32H,3,9,13,15-17H2,1-2H3,(H,30,34)/t23-,24-,29+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23818522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).