methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate

C21H23NO4 — CID 154640119

IUPACmethyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(-c3ccc(OC)c(OC)c3)c(C(C)C)c2c1
InChIInChI=1S/C21H23NO4/c1-12(2)19-15-10-14(21(23)26-5)6-8-16(15)22-20(19)13-7-9-17(24-3)18(11-13)25-4/h6-12,22H,1-5H3
InChIKeyZPEVVDCJBRXBPN-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.76
Rot. Bonds5

About methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate

methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate (PubChem CID 154640119) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate
PubChem CID154640119
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(-c3ccc(OC)c(OC)c3)c(C(C)C)c2c1
InChIInChI=1S/C21H23NO4/c1-12(2)19-15-10-14(21(23)26-5)6-8-16(15)22-20(19)13-7-9-17(24-3)18(11-13)25-4/h6-12,22H,1-5H3
InChIKeyZPEVVDCJBRXBPN-UHFFFAOYSA-N
XLogP4.76
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid
CID 154639969
2-(3,4-dimethoxyphenyl)-3-propan-2-yl-5-(1H-pyrrol-3-yl)-1H-indole
CID 150155217
N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyrrolidine-3-carboxamide
CID 151232986
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
CID 151821417
[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155210909
1-[3-[3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]phenyl]-N-methylmethanamine
CID 175946590
N-[(2R,3R)-2-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]oxy]pyrrolidin-3-yl]acetamide
CID 156628620
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
1-[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 175946593
2-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]oxy]-N-[(3R)-piperidin-3-yl]acetamide
CID 138688906
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone
CID 134230349
2-(3,4-dimethoxyphenyl)-5-(1-piperidin-4-ylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134230324

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate (CID 154640119) is methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(-c3ccc(OC)c(OC)c3)c(C(C)C)c2c1.
What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate?
The InChIKey is ZPEVVDCJBRXBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-12(2)19-15-10-14(21(23)26-5)6-8-16(15)22-20(19)13-7-9-17(24-3)18(11-13)25-4/h6-12,22H,1-5H3.
What are the key properties of methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate?
methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate is sourced from PubChem (CID 154640119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).