N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

C26H29FN4O2 — CID 110137690

IUPACN-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(=O)c3cc4cc(F)ccc4n3C)C[C@@H]1[C@@H](c1ccccc1)N(C)C2
InChIInChI=1S/C26H29FN4O2/c1-17(32)28-26-11-12-31(15-21(26)24(29(2)16-26)18-7-5-4-6-8-18)25(33)23-14-19-13-20(27)9-10-22(19)30(23)3/h4-10,13-14,21,24H,11-12,15-16H2,1-3H3,(H,28,32)/t21-,24-,26-/m1/s1
InChIKeyBCQMNNYRPVMQQR-YMVVMYQSSA-N
MW448.54 g/mol
LogP3.34
Rot. Bonds3

About N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 110137690) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID110137690
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC NameN-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(=O)c3cc4cc(F)ccc4n3C)C[C@@H]1[C@@H](c1ccccc1)N(C)C2
InChIInChI=1S/C26H29FN4O2/c1-17(32)28-26-11-12-31(15-21(26)24(29(2)16-26)18-7-5-4-6-8-18)25(33)23-14-19-13-20(27)9-10-22(19)30(23)3/h4-10,13-14,21,24H,11-12,15-16H2,1-3H3,(H,28,32)/t21-,24-,26-/m1/s1
InChIKeyBCQMNNYRPVMQQR-YMVVMYQSSA-N
XLogP3.34
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide with MolForge

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Related Compounds

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CID 97181355
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(5-fluoro-1-methylindol-2-yl)methanone
CID 134696016
1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 110086615
(2R)-1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 124982107
(2S)-1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)piperazine-2-carboxamide
CID 125008346
(5-fluoro-1-methylindol-2-yl)-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 124961212
1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N,N-dimethylpiperazine-2-carboxamide
CID 110086619
(2R)-1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N,N-dimethylpiperazine-2-carboxamide
CID 124994773
4-(5-fluoro-1-methylindole-2-carbonyl)-N,2-dimethylmorpholine-2-carboxamide
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(5-fluoro-1-methylindol-2-yl)-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110114269
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The IUPAC name of N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (CID 110137690) is N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.
What is the SMILES notation for N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The canonical SMILES for N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(C(=O)c3cc4cc(F)ccc4n3C)C[C@@H]1[C@@H](c1ccccc1)N(C)C2.
What is the InChIKey of N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is BCQMNNYRPVMQQR-YMVVMYQSSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-17(32)28-26-11-12-31(15-21(26)24(29(2)16-26)18-7-5-4-6-8-18)25(33)23-14-19-13-20(27)9-10-22(19)30(23)3/h4-10,13-14,21,24H,11-12,15-16H2,1-3H3,(H,28,32)/t21-,24-,26-/m1/s1.
What are the key properties of N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide has a molecular weight of 448.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 110137690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).