(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone

C26H26N2O3 — CID 9356605

IUPAC(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCOc1cccc(CN(C)[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1OC
InChIInChI=1S/C26H26N2O3/c1-28(17-19-12-9-15-23(30-2)26(19)31-3)24(18-10-5-4-6-11-18)25(29)21-16-27-22-14-8-7-13-20(21)22/h4-16,24,27H,17H2,1-3H3/t24-/m1/s1
InChIKeyDZINHKXVYNZSME-XMMPIXPASA-N
MW414.51 g/mol
LogP5.24
Rot. Bonds8

About (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone

(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 9356605) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID9356605
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCOc1cccc(CN(C)[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1OC
InChIInChI=1S/C26H26N2O3/c1-28(17-19-12-9-15-23(30-2)26(19)31-3)24(18-10-5-4-6-11-18)25(29)21-16-27-22-14-8-7-13-20(21)22/h4-16,24,27H,17H2,1-3H3/t24-/m1/s1
InChIKeyDZINHKXVYNZSME-XMMPIXPASA-N
XLogP5.24
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
N-(2-ethylphenyl)-2-[[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-methylamino]acetamide
CID 9356635
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 4882071
2-[[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-methylamino]-N-propylacetamide
CID 9356953
2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 16568385
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7889038
(2R)-1-(1H-indol-3-yl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-phenylethanone
CID 31443537
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 4695262
2-(1H-indol-3-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 46591974
(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 51684127
(2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
CID 90661442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone (CID 9356605) is (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone is COc1cccc(CN(C)[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1OC.
What is the InChIKey of (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is DZINHKXVYNZSME-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N2O3/c1-28(17-19-12-9-15-23(30-2)26(19)31-3)24(18-10-5-4-6-11-18)25(29)21-16-27-22-14-8-7-13-20(21)22/h4-16,24,27H,17H2,1-3H3/t24-/m1/s1.
What are the key properties of (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 414.51 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 9356605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).