4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol

C27H30N2O3 — CID 67663466

IUPAC4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol
SMILESCCNC(c1c(-c2cc(C)cc(C)c2)[nH]c2ccccc12)C(O)COc1ccc(O)cc1
InChIInChI=1S/C27H30N2O3/c1-4-28-27(24(31)16-32-21-11-9-20(30)10-12-21)25-22-7-5-6-8-23(22)29-26(25)19-14-17(2)13-18(3)15-19/h5-15,24,27-31H,4,16H2,1-3H3
InChIKeyAOAOMIFSGKCDPQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.25
Rot. Bonds8

About 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol

4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol (PubChem CID 67663466) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol
PubChem CID67663466
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol
SMILESCCNC(c1c(-c2cc(C)cc(C)c2)[nH]c2ccccc12)C(O)COc1ccc(O)cc1
InChIInChI=1S/C27H30N2O3/c1-4-28-27(24(31)16-32-21-11-9-20(30)10-12-21)25-22-7-5-6-8-23(22)29-26(25)19-14-17(2)13-18(3)15-19/h5-15,24,27-31H,4,16H2,1-3H3
InChIKeyAOAOMIFSGKCDPQ-UHFFFAOYSA-N
XLogP5.25
TPSA77.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol?
The IUPAC name of 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol (CID 67663466) is 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol.
What is the SMILES notation for 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol?
The canonical SMILES for 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol is CCNC(c1c(-c2cc(C)cc(C)c2)[nH]c2ccccc12)C(O)COc1ccc(O)cc1.
What is the InChIKey of 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol?
The InChIKey is AOAOMIFSGKCDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-28-27(24(31)16-32-21-11-9-20(30)10-12-21)25-22-7-5-6-8-23(22)29-26(25)19-14-17(2)13-18(3)15-19/h5-15,24,27-31H,4,16H2,1-3H3.
What are the key properties of 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol?
4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol has a molecular weight of 430.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]-3-(ethylamino)-2-hydroxypropoxy]phenol is sourced from PubChem (CID 67663466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).