(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H27ClFN3O4 — CID 118796756

IUPAC(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2ccccc21)c1cccc(Cl)c1F
InChIInChI=1S/C27H27ClFN3O4/c1-15(33)19-12-31(22-9-4-3-6-17(19)22)13-25(34)32-23-10-16(23)11-24(32)27(35)30-21(14-36-2)18-7-5-8-20(28)26(18)29/h3-9,12,16,21,23-24H,10-11,13-14H2,1-2H3,(H,30,35)/t16-,21-,23-,24+/m1/s1
InChIKeyZYFDMWCAGZNACR-LNDODUDPSA-N
MW511.98 g/mol
LogP4.13
Rot. Bonds8

About (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796756) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796756
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2ccccc21)c1cccc(Cl)c1F
InChIInChI=1S/C27H27ClFN3O4/c1-15(33)19-12-31(22-9-4-3-6-17(19)22)13-25(34)32-23-10-16(23)11-24(32)27(35)30-21(14-36-2)18-7-5-8-20(28)26(18)29/h3-9,12,16,21,23-24H,10-11,13-14H2,1-2H3,(H,30,35)/t16-,21-,23-,24+/m1/s1
InChIKeyZYFDMWCAGZNACR-LNDODUDPSA-N
XLogP4.13
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796756) is (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is COC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2ccccc21)c1cccc(Cl)c1F.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZYFDMWCAGZNACR-LNDODUDPSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-15(33)19-12-31(22-9-4-3-6-17(19)22)13-25(34)32-23-10-16(23)11-24(32)27(35)30-21(14-36-2)18-7-5-8-20(28)26(18)29/h3-9,12,16,21,23-24H,10-11,13-14H2,1-2H3,(H,30,35)/t16-,21-,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).