5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen

C25H34ClN3O6 — CID 161433311

IUPAC5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen
SMILESCCO.O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1.[H][H].[H][H]
InChIInChI=1S/C23H24ClN3O5.C2H6O.2H2/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27;1-2-3;;/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31);3H,2H2,1H3;2*1H/t17-,19-,20+,21+;;;/m0.../s1
InChIKeyVYHQDSSWUXGYJX-ZLAZCSLESA-N
MW508.02 g/mol
LogP1.58
Rot. Bonds6

About 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen

5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen (PubChem CID 161433311) has the molecular formula C25H34ClN3O6 and a molecular weight of 508.02 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen.

Molecular Properties

Compound Name5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen
PubChem CID161433311
Molecular FormulaC25H34ClN3O6
Molecular Weight508.02 g/mol
Exact Mass507.21
IUPAC Name5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen
SMILESCCO.O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1.[H][H].[H][H]
InChIInChI=1S/C23H24ClN3O5.C2H6O.2H2/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27;1-2-3;;/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31);3H,2H2,1H3;2*1H/t17-,19-,20+,21+;;;/m0.../s1
InChIKeyVYHQDSSWUXGYJX-ZLAZCSLESA-N
XLogP1.58
TPSA146.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen?
The IUPAC name of 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen (CID 161433311) is 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen.
What is the SMILES notation for 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen?
The canonical SMILES for 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen is CCO.O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1.[H][H].[H][H].
What is the InChIKey of 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen?
The InChIKey is VYHQDSSWUXGYJX-ZLAZCSLESA-N. The full InChI is InChI=1S/C23H24ClN3O5.C2H6O.2H2/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27;1-2-3;;/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31);3H,2H2,1H3;2*1H/t17-,19-,20+,21+;;;/m0.../s1.
What are the key properties of 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen?
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen has a molecular weight of 508.02 g/mol, XLogP of 1.58, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen is sourced from PubChem (CID 161433311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).