3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

C29H33N3O3 — CID 139825642

IUPAC3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1OCC(O)CN1CC=C(c2cc3ccccc3[nH]2)CC1)N1CCCC1
InChIInChI=1S/C29H33N3O3/c33-25(20-31-17-13-22(14-18-31)27-19-24-8-1-3-9-26(24)30-27)21-35-28-10-4-2-7-23(28)11-12-29(34)32-15-5-6-16-32/h1-4,7-13,19,25,30,33H,5-6,14-18,20-21H2
InChIKeyLEJDHEGFSWBEMV-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.33
Rot. Bonds8

About 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 139825642) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID139825642
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1OCC(O)CN1CC=C(c2cc3ccccc3[nH]2)CC1)N1CCCC1
InChIInChI=1S/C29H33N3O3/c33-25(20-31-17-13-22(14-18-31)27-19-24-8-1-3-9-26(24)30-27)21-35-28-10-4-2-7-23(28)11-12-29(34)32-15-5-6-16-32/h1-4,7-13,19,25,30,33H,5-6,14-18,20-21H2
InChIKeyLEJDHEGFSWBEMV-UHFFFAOYSA-N
XLogP4.33
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825456
3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825543
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825593
3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825524
1-(2-methylphenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 21465447
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde
CID 110408570
3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825502
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 139825642) is 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(C=Cc1ccccc1OCC(O)CN1CC=C(c2cc3ccccc3[nH]2)CC1)N1CCCC1.
What is the InChIKey of 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is LEJDHEGFSWBEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-25(20-31-17-13-22(14-18-31)27-19-24-8-1-3-9-26(24)30-27)21-35-28-10-4-2-7-23(28)11-12-29(34)32-15-5-6-16-32/h1-4,7-13,19,25,30,33H,5-6,14-18,20-21H2.
What are the key properties of 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 471.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 139825642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).