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

C22H28N2O4 — CID 16682616

IUPAC(2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2c[nH]c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C22H28N2O4/c1-2-27-22-16(7-5-11-25)17(12-20(28-22)21(26)24-14-9-10-14)18-13-23-19-8-4-3-6-15(18)19/h3-4,6,8,12-14,16-17,22-23,25H,2,5,7,9-11H2,1H3,(H,24,26)/t16-,17+,22-/m0/s1
InChIKeyUIHCIMGMERTXLI-JKSBSHDWSA-N
MW384.48 g/mol
LogP3.20
Rot. Bonds8

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

(2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 16682616) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID16682616
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2c[nH]c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C22H28N2O4/c1-2-27-22-16(7-5-11-25)17(12-20(28-22)21(26)24-14-9-10-14)18-13-23-19-8-4-3-6-15(18)19/h3-4,6,8,12-14,16-17,22-23,25H,2,5,7,9-11H2,1H3,(H,24,26)/t16-,17+,22-/m0/s1
InChIKeyUIHCIMGMERTXLI-JKSBSHDWSA-N
XLogP3.20
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 16682616) is (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2c[nH]c3ccccc23)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UIHCIMGMERTXLI-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-2-27-22-16(7-5-11-25)17(12-20(28-22)21(26)24-14-9-10-14)18-13-23-19-8-4-3-6-15(18)19/h3-4,6,8,12-14,16-17,22-23,25H,2,5,7,9-11H2,1H3,(H,24,26)/t16-,17+,22-/m0/s1.
What are the key properties of (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-(1H-indol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 16682616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).