(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C36H34ClN3O7 — CID 6671810

IUPAC(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C36H34ClN3O7/c1-4-46-36-26(9-7-15-41)27(29-19-39(21(3)42)31-10-6-5-8-24(29)31)18-32(47-36)33(43)38-23-12-14-30(20(2)16-23)40-34(44)25-13-11-22(37)17-28(25)35(40)45/h5-6,8,10-14,16-19,26-27,36,41H,4,7,9,15H2,1-3H3,(H,38,43)/t26-,27-,36+/m0/s1
InChIKeyFBPPJDYUSBOHHO-POEUFYPISA-N
MW656.14 g/mol
LogP6.45
Rot. Bonds9

About (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671810) has the molecular formula C36H34ClN3O7 and a molecular weight of 656.14 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671810
Molecular FormulaC36H34ClN3O7
Molecular Weight656.14 g/mol
Exact Mass655.21
IUPAC Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C36H34ClN3O7/c1-4-46-36-26(9-7-15-41)27(29-19-39(21(3)42)31-10-6-5-8-24(29)31)18-32(47-36)33(43)38-23-12-14-30(20(2)16-23)40-34(44)25-13-11-22(37)17-28(25)35(40)45/h5-6,8,10-14,16-19,26-27,36,41H,4,7,9,15H2,1-3H3,(H,38,43)/t26-,27-,36+/m0/s1
InChIKeyFBPPJDYUSBOHHO-POEUFYPISA-N
XLogP6.45
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671810) is (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FBPPJDYUSBOHHO-POEUFYPISA-N. The full InChI is InChI=1S/C36H34ClN3O7/c1-4-46-36-26(9-7-15-41)27(29-19-39(21(3)42)31-10-6-5-8-24(29)31)18-32(47-36)33(43)38-23-12-14-30(20(2)16-23)40-34(44)25-13-11-22(37)17-28(25)35(40)45/h5-6,8,10-14,16-19,26-27,36,41H,4,7,9,15H2,1-3H3,(H,38,43)/t26-,27-,36+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 656.14 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).