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

C33H38N2O3 — CID 3774277

IUPAC1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN2CCCC2)c2ccccc12
InChIInChI=1S/C33H38N2O3/c1-4-29(33(24-11-15-27(37-2)16-12-24)25-13-17-28(38-3)18-14-25)31-23-35(32-10-6-5-9-30(31)32)22-26(36)21-34-19-7-8-20-34/h5-6,9-18,23,26,36H,4,7-8,19-22H2,1-3H3
InChIKeyHUIQOQKKUDLZIJ-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.48
Rot. Bonds10

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

1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 3774277) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID3774277
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN2CCCC2)c2ccccc12
InChIInChI=1S/C33H38N2O3/c1-4-29(33(24-11-15-27(37-2)16-12-24)25-13-17-28(38-3)18-14-25)31-23-35(32-10-6-5-9-30(31)32)22-26(36)21-34-19-7-8-20-34/h5-6,9-18,23,26,36H,4,7-8,19-22H2,1-3H3
InChIKeyHUIQOQKKUDLZIJ-UHFFFAOYSA-N
XLogP6.48
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol (CID 3774277) is 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol is CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN2CCCC2)c2ccccc12.
What is the InChIKey of 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is HUIQOQKKUDLZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-4-29(33(24-11-15-27(37-2)16-12-24)25-13-17-28(38-3)18-14-25)31-23-35(32-10-6-5-9-30(31)32)22-26(36)21-34-19-7-8-20-34/h5-6,9-18,23,26,36H,4,7-8,19-22H2,1-3H3.
What are the key properties of 1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol?
1-[3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 510.68 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 3774277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).