(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C23H28N2O3 — CID 8798182

IUPAC(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCCOc1ccc(CN(C)[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C23H28N2O3/c1-6-28-20-12-11-17(13-21(20)27-5)14-25(4)16(3)23(26)22-15(2)24-19-10-8-7-9-18(19)22/h7-13,16,24H,6,14H2,1-5H3/t16-/m0/s1
InChIKeySRUKEZPNABISTG-INIZCTEOSA-N
MW380.49 g/mol
LogP4.59
Rot. Bonds8

About (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 8798182) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID8798182
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCCOc1ccc(CN(C)[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C23H28N2O3/c1-6-28-20-12-11-17(13-21(20)27-5)14-25(4)16(3)23(26)22-15(2)24-19-10-8-7-9-18(19)22/h7-13,16,24H,6,14H2,1-5H3/t16-/m0/s1
InChIKeySRUKEZPNABISTG-INIZCTEOSA-N
XLogP4.59
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253595
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylpropanamide
CID 8798163
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-one
CID 9434127
(2R)-N-(benzylcarbamoyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 9494696
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9494576
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9494628
(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide
CID 9494705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 8798182) is (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one is CCOc1ccc(CN(C)[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OC.
What is the InChIKey of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is SRUKEZPNABISTG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-6-28-20-12-11-17(13-21(20)27-5)14-25(4)16(3)23(26)22-15(2)24-19-10-8-7-9-18(19)22/h7-13,16,24H,6,14H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8798182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).