[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C27H29N5O3 — CID 155210868

IUPAC[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C27H29N5O3/c1-4-20-21-16-19(26(33)31-12-14-32(15-13-31)27-28-10-5-11-29-27)6-8-22(21)30-25(20)18-7-9-23(34-2)24(17-18)35-3/h5-11,16-17,30H,4,12-15H2,1-3H3
InChIKeyIWFGGTZFRLUVNK-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.17
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 155210868) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID155210868
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C27H29N5O3/c1-4-20-21-16-19(26(33)31-12-14-32(15-13-31)27-28-10-5-11-29-27)6-8-22(21)30-25(20)18-7-9-23(34-2)24(17-18)35-3/h5-11,16-17,30H,4,12-15H2,1-3H3
InChIKeyIWFGGTZFRLUVNK-UHFFFAOYSA-N
XLogP4.17
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 155210868) is [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc12.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IWFGGTZFRLUVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-4-20-21-16-19(26(33)31-12-14-32(15-13-31)27-28-10-5-11-29-27)6-8-22(21)30-25(20)18-7-9-23(34-2)24(17-18)35-3/h5-11,16-17,30H,4,12-15H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 471.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 155210868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).