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

C34H30N2O2 — CID 151945641

IUPAC4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccc(-c5cncc6ccccc56)cc4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C34H30N2O2/c1-21(2)33-28-17-24(13-15-30(28)36-34(33)25-14-16-31(37-3)32(18-25)38-4)22-9-11-23(12-10-22)29-20-35-19-26-7-5-6-8-27(26)29/h5-21,36H,1-4H3
InChIKeyTVOSIGIRKVCQCI-UHFFFAOYSA-N
MW498.63 g/mol
LogP8.86
Rot. Bonds6

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

4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline (PubChem CID 151945641) has the molecular formula C34H30N2O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline
PubChem CID151945641
Molecular FormulaC34H30N2O2
Molecular Weight498.63 g/mol
Exact Mass498.23
IUPAC Name4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccc(-c5cncc6ccccc56)cc4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C34H30N2O2/c1-21(2)33-28-17-24(13-15-30(28)36-34(33)25-14-16-31(37-3)32(18-25)38-4)22-9-11-23(12-10-22)29-20-35-19-26-7-5-6-8-27(26)29/h5-21,36H,1-4H3
InChIKeyTVOSIGIRKVCQCI-UHFFFAOYSA-N
XLogP8.86
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline (CID 151945641) is 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline is COc1ccc(-c2[nH]c3ccc(-c4ccc(-c5cncc6ccccc56)cc4)cc3c2C(C)C)cc1OC.
What is the InChIKey of 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline?
The InChIKey is TVOSIGIRKVCQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2/c1-21(2)33-28-17-24(13-15-30(28)36-34(33)25-14-16-31(37-3)32(18-25)38-4)22-9-11-23(12-10-22)29-20-35-19-26-7-5-6-8-27(26)29/h5-21,36H,1-4H3.
What are the key properties of 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline?
4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline has a molecular weight of 498.63 g/mol, XLogP of 8.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]isoquinoline is sourced from PubChem (CID 151945641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).