1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride

C33H39ClN2O4 — CID 2911403

IUPAC1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN2CCOCC2)c2ccccc12.Cl
InChIInChI=1S/C33H38N2O4.ClH/c1-4-29(33(24-9-13-27(37-2)14-10-24)25-11-15-28(38-3)16-12-25)31-23-35(32-8-6-5-7-30(31)32)22-26(36)21-34-17-19-39-20-18-34;/h5-16,23,26,36H,4,17-22H2,1-3H3;1H
InChIKeyYBJMVTZHHRVJTL-UHFFFAOYSA-N
MW563.14 g/mol
LogP6.14
Rot. Bonds10

About 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride

1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride (PubChem CID 2911403) has the molecular formula C33H39ClN2O4 and a molecular weight of 563.14 g/mol. Its IUPAC name is 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride
PubChem CID2911403
Molecular FormulaC33H39ClN2O4
Molecular Weight563.14 g/mol
Exact Mass562.26
IUPAC Name1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN2CCOCC2)c2ccccc12.Cl
InChIInChI=1S/C33H38N2O4.ClH/c1-4-29(33(24-9-13-27(37-2)14-10-24)25-11-15-28(38-3)16-12-25)31-23-35(32-8-6-5-7-30(31)32)22-26(36)21-34-17-19-39-20-18-34;/h5-16,23,26,36H,4,17-22H2,1-3H3;1H
InChIKeyYBJMVTZHHRVJTL-UHFFFAOYSA-N
XLogP6.14
TPSA56.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.14
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride (CID 2911403) is 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride is CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN2CCOCC2)c2ccccc12.Cl.
What is the InChIKey of 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride?
The InChIKey is YBJMVTZHHRVJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4.ClH/c1-4-29(33(24-9-13-27(37-2)14-10-24)25-11-15-28(38-3)16-12-25)31-23-35(32-8-6-5-7-30(31)32)22-26(36)21-34-17-19-39-20-18-34;/h5-16,23,26,36H,4,17-22H2,1-3H3;1H.
What are the key properties of 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride?
1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride has a molecular weight of 563.14 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-morpholin-4-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 2911403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).