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1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

C29H35N5O4 — CID 154639947

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-c2[nH]c3ccc(-c4nnc(CN5CCCN(C(C)=O)CC5)o4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C29H35N5O4/c1-18(2)27-22-15-21(7-9-23(22)30-28(27)20-8-10-24(36-4)25(16-20)37-5)29-32-31-26(38-29)17-33-11-6-12-34(14-13-33)19(3)35/h7-10,15-16,18,30H,6,11-14,17H2,1-5H3
InChIKeyPWDPZSCYKDRDKD-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.08
Rot. Bonds7

About 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 154639947) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID154639947
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-c2[nH]c3ccc(-c4nnc(CN5CCCN(C(C)=O)CC5)o4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C29H35N5O4/c1-18(2)27-22-15-21(7-9-23(22)30-28(27)20-8-10-24(36-4)25(16-20)37-5)29-32-31-26(38-29)17-33-11-6-12-34(14-13-33)19(3)35/h7-10,15-16,18,30H,6,11-14,17H2,1-5H3
InChIKeyPWDPZSCYKDRDKD-UHFFFAOYSA-N
XLogP5.08
TPSA96.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 154639947) is 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is COc1ccc(-c2[nH]c3ccc(-c4nnc(CN5CCCN(C(C)=O)CC5)o4)cc3c2C(C)C)cc1OC.
What is the InChIKey of 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is PWDPZSCYKDRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-18(2)27-22-15-21(7-9-23(22)30-28(27)20-8-10-24(36-4)25(16-20)37-5)29-32-31-26(38-29)17-33-11-6-12-34(14-13-33)19(3)35/h7-10,15-16,18,30H,6,11-14,17H2,1-5H3.
What are the key properties of 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 517.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 154639947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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