1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one

C26H30N2O4 — CID 150411919

IUPAC1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CC[C@H](CC(C)=O)C3)cc12
InChIInChI=1S/C26H30N2O4/c1-5-20-21-13-19(26(30)28-11-10-17(15-28)12-16(2)29)6-8-22(21)27-25(20)18-7-9-23(31-3)24(14-18)32-4/h6-9,13-14,17,27H,5,10-12,15H2,1-4H3/t17-/m1/s1
InChIKeyHFYQTEIJFAAKED-QGZVFWFLSA-N
MW434.54 g/mol
LogP4.86
Rot. Bonds7

About 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one

1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one (PubChem CID 150411919) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one
PubChem CID150411919
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CC[C@H](CC(C)=O)C3)cc12
InChIInChI=1S/C26H30N2O4/c1-5-20-21-13-19(26(30)28-11-10-17(15-28)12-16(2)29)6-8-22(21)27-25(20)18-7-9-23(31-3)24(14-18)32-4/h6-9,13-14,17,27H,5,10-12,15H2,1-4H3/t17-/m1/s1
InChIKeyHFYQTEIJFAAKED-QGZVFWFLSA-N
XLogP4.86
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one (CID 150411919) is 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CC[C@H](CC(C)=O)C3)cc12.
What is the InChIKey of 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one?
The InChIKey is HFYQTEIJFAAKED-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-5-20-21-13-19(26(30)28-11-10-17(15-28)12-16(2)29)6-8-22(21)27-25(20)18-7-9-23(31-3)24(14-18)32-4/h6-9,13-14,17,27H,5,10-12,15H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one?
1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one has a molecular weight of 434.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 150411919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).