(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide

C26H25ClFN3O3 — CID 163614805

IUPAC(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H25ClFN3O3/c1-15(32)19-13-30(22-8-3-2-6-18(19)22)14-24(33)31-21-10-9-16(21)11-23(31)26(34)29-12-17-5-4-7-20(27)25(17)28/h2-8,13,16,21,23H,9-12,14H2,1H3,(H,29,34)/t16-,21-,23+/m1/s1
InChIKeyHJBJNXWJPNXEGY-VZPUWSDOSA-N
MW481.96 g/mol
LogP4.33
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 163614805) has the molecular formula C26H25ClFN3O3 and a molecular weight of 481.96 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID163614805
Molecular FormulaC26H25ClFN3O3
Molecular Weight481.96 g/mol
Exact Mass481.16
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H25ClFN3O3/c1-15(32)19-13-30(22-8-3-2-6-18(19)22)14-24(33)31-21-10-9-16(21)11-23(31)26(34)29-12-17-5-4-7-20(27)25(17)28/h2-8,13,16,21,23H,9-12,14H2,1H3,(H,29,34)/t16-,21-,23+/m1/s1
InChIKeyHJBJNXWJPNXEGY-VZPUWSDOSA-N
XLogP4.33
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 118323480
2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123904147
[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate
CID 130301657
2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 77462871
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 71009647
(1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130322555
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322860
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
CID 71009430
(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 129106639

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide (CID 163614805) is (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3CC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is HJBJNXWJPNXEGY-VZPUWSDOSA-N. The full InChI is InChI=1S/C26H25ClFN3O3/c1-15(32)19-13-30(22-8-3-2-6-18(19)22)14-24(33)31-21-10-9-16(21)11-23(31)26(34)29-12-17-5-4-7-20(27)25(17)28/h2-8,13,16,21,23H,9-12,14H2,1H3,(H,29,34)/t16-,21-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 163614805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).