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

C28H31FN2O5 — CID 6668856

IUPAC(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C28H31FN2O5/c1-3-35-28-22(8-6-14-32)23(24-17-31(18(2)33)25-9-5-4-7-21(24)25)15-26(36-28)27(34)30-16-19-10-12-20(29)13-11-19/h4-5,7,9-13,15,17,22-23,28,32H,3,6,8,14,16H2,1-2H3,(H,30,34)/t22-,23-,28+/m0/s1
InChIKeyIUXRXYLSNIHQGR-UXWDXCIHSA-N
MW494.56 g/mol
LogP4.51
Rot. Bonds9

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

(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668856) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668856
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C28H31FN2O5/c1-3-35-28-22(8-6-14-32)23(24-17-31(18(2)33)25-9-5-4-7-21(24)25)15-26(36-28)27(34)30-16-19-10-12-20(29)13-11-19/h4-5,7,9-13,15,17,22-23,28,32H,3,6,8,14,16H2,1-2H3,(H,30,34)/t22-,23-,28+/m0/s1
InChIKeyIUXRXYLSNIHQGR-UXWDXCIHSA-N
XLogP4.51
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.51
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-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668856) is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=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-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IUXRXYLSNIHQGR-UXWDXCIHSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-3-35-28-22(8-6-14-32)23(24-17-31(18(2)33)25-9-5-4-7-21(24)25)15-26(36-28)27(34)30-16-19-10-12-20(29)13-11-19/h4-5,7,9-13,15,17,22-23,28,32H,3,6,8,14,16H2,1-2H3,(H,30,34)/t22-,23-,28+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 4.51, 9 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-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).