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

C27H27ClFN3O4 — CID 118796748

IUPAC(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CCO)c2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C27H27ClFN3O4/c1-15(34)19-13-31(22-8-3-2-5-17(19)22)14-25(35)32-23-11-16(23)12-24(32)27(36)30-21(9-10-33)18-6-4-7-20(28)26(18)29/h2-8,13,16,21,23-24,33H,9-12,14H2,1H3,(H,30,36)/t16-,21-,23-,24+/m1/s1
InChIKeyJPNPHIBBONXMHC-LNDODUDPSA-N
MW511.98 g/mol
LogP3.87
Rot. Bonds8

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

(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796748) 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-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796748
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CCO)c2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C27H27ClFN3O4/c1-15(34)19-13-31(22-8-3-2-5-17(19)22)14-25(35)32-23-11-16(23)12-24(32)27(36)30-21(9-10-33)18-6-4-7-20(28)26(18)29/h2-8,13,16,21,23-24,33H,9-12,14H2,1H3,(H,30,36)/t16-,21-,23-,24+/m1/s1
InChIKeyJPNPHIBBONXMHC-LNDODUDPSA-N
XLogP3.87
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-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-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796748) is (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-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-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CCO)c2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is JPNPHIBBONXMHC-LNDODUDPSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-15(34)19-13-31(22-8-3-2-5-17(19)22)14-25(35)32-23-11-16(23)12-24(32)27(36)30-21(9-10-33)18-6-4-7-20(28)26(18)29/h2-8,13,16,21,23-24,33H,9-12,14H2,1H3,(H,30,36)/t16-,21-,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 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-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).