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2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol

C32H39N3O3 — CID 154639938

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

IUPAC2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccc(N5CCCN(CCO)CC5)cc4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C32H39N3O3/c1-22(2)31-27-20-24(8-12-28(27)33-32(31)25-9-13-29(37-3)30(21-25)38-4)23-6-10-26(11-7-23)35-15-5-14-34(16-17-35)18-19-36/h6-13,20-22,33,36H,5,14-19H2,1-4H3
InChIKeyMUONFJYETHSMQQ-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.15
Rot. Bonds8

About 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 154639938) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID154639938
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccc(N5CCCN(CCO)CC5)cc4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C32H39N3O3/c1-22(2)31-27-20-24(8-12-28(27)33-32(31)25-9-13-29(37-3)30(21-25)38-4)23-6-10-26(11-7-23)35-15-5-14-34(16-17-35)18-19-36/h6-13,20-22,33,36H,5,14-19H2,1-4H3
InChIKeyMUONFJYETHSMQQ-UHFFFAOYSA-N
XLogP6.15
TPSA60.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol (CID 154639938) is 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol is COc1ccc(-c2[nH]c3ccc(-c4ccc(N5CCCN(CCO)CC5)cc4)cc3c2C(C)C)cc1OC.
What is the InChIKey of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is MUONFJYETHSMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-22(2)31-27-20-24(8-12-28(27)33-32(31)25-9-13-29(37-3)30(21-25)38-4)23-6-10-26(11-7-23)35-15-5-14-34(16-17-35)18-19-36/h6-13,20-22,33,36H,5,14-19H2,1-4H3.
What are the key properties of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 513.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 154639938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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