(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H31ClFN5O4 — CID 118322337

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC3)cc12
InChIInChI=1S/C30H31ClFN5O4/c1-17(38)22-15-36(24-8-7-20(13-21(22)24)34-30(41)35-9-2-3-10-35)16-27(39)37-25-11-19(25)12-26(37)29(40)33-14-18-5-4-6-23(31)28(18)32/h4-8,13,15,19,25-26H,2-3,9-12,14,16H2,1H3,(H,33,40)(H,34,41)/t19-,25-,26+/m1/s1
InChIKeyXUEXICOIOQWHAA-BAEUJYSMSA-N
MW580.06 g/mol
LogP4.57
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118322337) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118322337
Molecular FormulaC30H31ClFN5O4
Molecular Weight580.06 g/mol
Exact Mass579.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC3)cc12
InChIInChI=1S/C30H31ClFN5O4/c1-17(38)22-15-36(24-8-7-20(13-21(22)24)34-30(41)35-9-2-3-10-35)16-27(39)37-25-11-19(25)12-26(37)29(40)33-14-18-5-4-6-23(31)28(18)32/h4-8,13,15,19,25-26H,2-3,9-12,14,16H2,1H3,(H,33,40)(H,34,41)/t19-,25-,26+/m1/s1
InChIKeyXUEXICOIOQWHAA-BAEUJYSMSA-N
XLogP4.57
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118322337) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-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)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XUEXICOIOQWHAA-BAEUJYSMSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-17(38)22-15-36(24-8-7-20(13-21(22)24)34-30(41)35-9-2-3-10-35)16-27(39)37-25-11-19(25)12-26(37)29(40)33-14-18-5-4-6-23(31)28(18)32/h4-8,13,15,19,25-26H,2-3,9-12,14,16H2,1H3,(H,33,40)(H,34,41)/t19-,25-,26+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 580.06 g/mol, XLogP of 4.57, 7 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-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118322337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).