(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide

C36H36FN3O3 — CID 98438529

IUPAC(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
SMILESO=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCN1CCOCC1
InChIInChI=1S/C36H36FN3O3/c37-29-15-13-27(14-16-29)25-40-26-34(32-11-4-5-12-35(32)40)33(24-36(41)38-17-18-39-19-21-42-22-20-39)28-7-6-10-31(23-28)43-30-8-2-1-3-9-30/h1-16,23,26,33H,17-22,24-25H2,(H,38,41)/t33-/m1/s1
InChIKeyGINKCPLKUHBIPW-MGBGTMOVSA-N
MW577.70 g/mol
LogP6.59
Rot. Bonds11

About (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide (PubChem CID 98438529) has the molecular formula C36H36FN3O3 and a molecular weight of 577.70 g/mol. Its IUPAC name is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
PubChem CID98438529
Molecular FormulaC36H36FN3O3
Molecular Weight577.70 g/mol
Exact Mass577.27
IUPAC Name(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
SMILESO=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCN1CCOCC1
InChIInChI=1S/C36H36FN3O3/c37-29-15-13-27(14-16-29)25-40-26-34(32-11-4-5-12-35(32)40)33(24-36(41)38-17-18-39-19-21-42-22-20-39)28-7-6-10-31(23-28)43-30-8-2-1-3-9-30/h1-16,23,26,33H,17-22,24-25H2,(H,38,41)/t33-/m1/s1
InChIKeyGINKCPLKUHBIPW-MGBGTMOVSA-N
XLogP6.59
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98443792
3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42774245
(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98443806
(3R)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 98437405
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98431828
3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 83277982
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 98443323
(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 98437111
(3S)-3-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 93064292
(3R)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 92912022
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93120215

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide (CID 98438529) is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide is O=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCN1CCOCC1.
What is the InChIKey of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide?
The InChIKey is GINKCPLKUHBIPW-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H36FN3O3/c37-29-15-13-27(14-16-29)25-40-26-34(32-11-4-5-12-35(32)40)33(24-36(41)38-17-18-39-19-21-42-22-20-39)28-7-6-10-31(23-28)43-30-8-2-1-3-9-30/h1-16,23,26,33H,17-22,24-25H2,(H,38,41)/t33-/m1/s1.
What are the key properties of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide?
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide has a molecular weight of 577.70 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 98438529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).