(2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C23H26ClN3O5S — CID 54660875

IUPAC(2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@H]21
InChIInChI=1S/C23H26ClN3O5S/c1-3-6-14-9-10-19-20-16(12-26(19)23(14)30)17(13-28)21(27(20)33(2,31)32)22(29)25-11-15-7-4-5-8-18(15)24/h3-10,16-17,20-21,28H,11-13H2,1-2H3,(H,25,29)/b6-3-/t16-,17-,20+,21-/m1/s1
InChIKeyGLXDGGACPBJUPS-BFJRMHDMSA-N
MW492.00 g/mol
LogP1.77
Rot. Bonds6

About (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54660875) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54660875
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name(2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@H]21
InChIInChI=1S/C23H26ClN3O5S/c1-3-6-14-9-10-19-20-16(12-26(19)23(14)30)17(13-28)21(27(20)33(2,31)32)22(29)25-11-15-7-4-5-8-18(15)24/h3-10,16-17,20-21,28H,11-13H2,1-2H3,(H,25,29)/b6-3-/t16-,17-,20+,21-/m1/s1
InChIKeyGLXDGGACPBJUPS-BFJRMHDMSA-N
XLogP1.77
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662031
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1R)-1-phenylethyl]-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662018
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664588
(2S,3S,3aR,9bR)-1-acetyl-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664713
(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662347
(2S,3S,3aR,9bR)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663645
(2S,3S,3aR,9bR)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662065
(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
CID 54663288
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-prop-1-enyl-1-(pyridine-3-carbonyl)-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 139032089
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662680
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662684
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664246

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54660875) is (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@H]21.
What is the InChIKey of (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is GLXDGGACPBJUPS-BFJRMHDMSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-3-6-14-9-10-19-20-16(12-26(19)23(14)30)17(13-28)21(27(20)33(2,31)32)22(29)25-11-15-7-4-5-8-18(15)24/h3-10,16-17,20-21,28H,11-13H2,1-2H3,(H,25,29)/b6-3-/t16-,17-,20+,21-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54660875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).