N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide

C26H29N3O4 — CID 46277472

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1OC
InChIInChI=1S/C26H29N3O4/c1-32-23-8-7-18(15-24(23)33-2)16-28-25(30)9-10-26(31)29-13-11-19(12-14-29)21-17-27-22-6-4-3-5-20(21)22/h3-8,11,15,17,27H,9-10,12-14,16H2,1-2H3,(H,28,30)
InChIKeyOBSWRSOATBVNAZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.90
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide

N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide (PubChem CID 46277472) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
PubChem CID46277472
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1OC
InChIInChI=1S/C26H29N3O4/c1-32-23-8-7-18(15-24(23)33-2)16-28-25(30)9-10-26(31)29-13-11-19(12-14-29)21-17-27-22-6-4-3-5-20(21)22/h3-8,11,15,17,27H,9-10,12-14,16H2,1-2H3,(H,28,30)
InChIKeyOBSWRSOATBVNAZ-UHFFFAOYSA-N
XLogP3.90
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 20916512
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide
CID 20916520
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 46277470
N-cycloheptyl-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 20916506
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44632631
1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione
CID 46699859
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
3-(3,4-dimethoxyphenyl)-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 113087764
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 55659713
N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 67701715
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 167898000
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-phenylbutan-1-one
CID 60516306

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide (CID 46277472) is N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide is COc1ccc(CNC(=O)CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide?
The InChIKey is OBSWRSOATBVNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-23-8-7-18(15-24(23)33-2)16-28-25(30)9-10-26(31)29-13-11-19(12-14-29)21-17-27-22-6-4-3-5-20(21)22/h3-8,11,15,17,27H,9-10,12-14,16H2,1-2H3,(H,28,30).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide has a molecular weight of 447.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 46277472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).