(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide

C28H30N2O3 — CID 93122462

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@@H](C)c2ccccc2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C28H30N2O3/c1-19(20-10-6-5-7-11-20)29-28(31)17-23(21-14-15-26(32-3)27(16-21)33-4)24-18-30(2)25-13-9-8-12-22(24)25/h5-16,18-19,23H,17H2,1-4H3,(H,29,31)/t19-,23-/m0/s1
InChIKeyLTUWGVIKFYKLMW-CVDCTZTESA-N
MW442.56 g/mol
LogP5.59
Rot. Bonds8

About (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide

(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 93122462) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
PubChem CID93122462
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@@H](C)c2ccccc2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C28H30N2O3/c1-19(20-10-6-5-7-11-20)29-28(31)17-23(21-14-15-26(32-3)27(16-21)33-4)24-18-30(2)25-13-9-8-12-22(24)25/h5-16,18-19,23H,17H2,1-4H3,(H,29,31)/t19-,23-/m0/s1
InChIKeyLTUWGVIKFYKLMW-CVDCTZTESA-N
XLogP5.59
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 83284865
3-(1-methylindol-3-yl)-4-phenyl-N-(1-phenylethyl)butanamide
CID 4286910
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
N-butan-2-yl-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 42776899
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93122471
ethyl 1-[(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 93122468
3-(4-chlorophenyl)-N-(3-methylbutan-2-yl)-3-(1-methylindol-3-yl)propanamide
CID 42802908
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
(3S)-N-[(2R)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 93012615

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (CID 93122462) is (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide is COc1ccc([C@H](CC(=O)N[C@@H](C)c2ccccc2)c2cn(C)c3ccccc23)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is LTUWGVIKFYKLMW-CVDCTZTESA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19(20-10-6-5-7-11-20)29-28(31)17-23(21-14-15-26(32-3)27(16-21)33-4)24-18-30(2)25-13-9-8-12-22(24)25/h5-16,18-19,23H,17H2,1-4H3,(H,29,31)/t19-,23-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 442.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 93122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).