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

C26H29N3O5 — CID 23930945

IUPAC(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2cccnc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C26H29N3O5/c1-3-33-26-20(10-7-13-30)21(14-24(34-26)25(32)28-18-8-6-12-27-15-18)22-16-29(17(2)31)23-11-5-4-9-19(22)23/h4-6,8-9,11-12,14-16,20-21,26,30H,3,7,10,13H2,1-2H3,(H,28,32)/t20-,21-,26+/m0/s1
InChIKeyNHBAOJZIKXIHNK-ISJBWFOZSA-N
MW463.53 g/mol
LogP4.08
Rot. Bonds8

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

(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930945) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-pyridin-3-yl-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-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930945
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2cccnc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C26H29N3O5/c1-3-33-26-20(10-7-13-30)21(14-24(34-26)25(32)28-18-8-6-12-27-15-18)22-16-29(17(2)31)23-11-5-4-9-19(22)23/h4-6,8-9,11-12,14-16,20-21,26,30H,3,7,10,13H2,1-2H3,(H,28,32)/t20-,21-,26+/m0/s1
InChIKeyNHBAOJZIKXIHNK-ISJBWFOZSA-N
XLogP4.08
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyridin-3-yl-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-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930945) is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)Nc2cccnc2)=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-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is NHBAOJZIKXIHNK-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-33-26-20(10-7-13-30)21(14-24(34-26)25(32)28-18-8-6-12-27-15-18)22-16-29(17(2)31)23-11-5-4-9-19(22)23/h4-6,8-9,11-12,14-16,20-21,26,30H,3,7,10,13H2,1-2H3,(H,28,32)/t20-,21-,26+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).