(3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H29ClFN3O4 — CID 130322836

IUPAC(3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C32H29ClFN3O4/c1-19(38)25-16-36(28-14-23(10-11-24(25)28)41-18-20-6-3-2-4-7-20)17-30(39)37-27-12-22(27)13-29(37)32(40)35-15-21-8-5-9-26(33)31(21)34/h2-11,14,16,22,27,29H,12-13,15,17-18H2,1H3,(H,35,40)/t22-,27?,29+/m1/s1
InChIKeyDJEHGKDWMQPHEP-GLXGGHELSA-N
MW574.05 g/mol
LogP5.52
Rot. Bonds9

About (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 130322836) has the molecular formula C32H29ClFN3O4 and a molecular weight of 574.05 g/mol. Its IUPAC name is (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID130322836
Molecular FormulaC32H29ClFN3O4
Molecular Weight574.05 g/mol
Exact Mass573.18
IUPAC Name(3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C32H29ClFN3O4/c1-19(38)25-16-36(28-14-23(10-11-24(25)28)41-18-20-6-3-2-4-7-20)17-30(39)37-27-12-22(27)13-29(37)32(40)35-15-21-8-5-9-26(33)31(21)34/h2-11,14,16,22,27,29H,12-13,15,17-18H2,1H3,(H,35,40)/t22-,27?,29+/m1/s1
InChIKeyDJEHGKDWMQPHEP-GLXGGHELSA-N
XLogP5.52
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 130322836) is (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DJEHGKDWMQPHEP-GLXGGHELSA-N. The full InChI is InChI=1S/C32H29ClFN3O4/c1-19(38)25-16-36(28-14-23(10-11-24(25)28)41-18-20-6-3-2-4-7-20)17-30(39)37-27-12-22(27)13-29(37)32(40)35-15-21-8-5-9-26(33)31(21)34/h2-11,14,16,22,27,29H,12-13,15,17-18H2,1H3,(H,35,40)/t22-,27?,29+/m1/s1.
What are the key properties of (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 574.05 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 130322836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).