5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde

C28H35N3O3 — CID 163730573

IUPAC5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)cc1C=O
InChIInChI=1S/C28H35N3O3/c1-18(2)27-23-15-20(19-10-12-31(13-11-19)26(33)16-30(3)4)6-8-24(23)29-28(27)21-7-9-25(34-5)22(14-21)17-32/h6-9,14-15,17-19,29H,10-13,16H2,1-5H3
InChIKeyKZEXOCAMCXHRNE-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.05
Rot. Bonds7

About 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde

5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde (PubChem CID 163730573) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde
PubChem CID163730573
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)cc1C=O
InChIInChI=1S/C28H35N3O3/c1-18(2)27-23-15-20(19-10-12-31(13-11-19)26(33)16-30(3)4)6-8-24(23)29-28(27)21-7-9-25(34-5)22(14-21)17-32/h6-9,14-15,17-19,29H,10-13,16H2,1-5H3
InChIKeyKZEXOCAMCXHRNE-UHFFFAOYSA-N
XLogP5.05
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one
CID 134230298
4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 166754131
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3-(methoxymethyl)-1-methylpyridin-2-one
CID 137464339
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone
CID 134230349
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone
CID 134230510
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 134230336
2-(dimethylamino)-1-[4-[2-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 142594466
2-[cyclopropyl(methyl)amino]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134329487
tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate
CID 134241024
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3,6-trimethylpyridin-2-one
CID 137469494
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3,7-dimethyl-1,3-benzoxazol-2-one
CID 142593753
[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 166754126

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde?
The IUPAC name of 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde (CID 163730573) is 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde.
What is the SMILES notation for 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde?
The canonical SMILES for 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)cc1C=O.
What is the InChIKey of 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde?
The InChIKey is KZEXOCAMCXHRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-18(2)27-23-15-20(19-10-12-31(13-11-19)26(33)16-30(3)4)6-8-24(23)29-28(27)21-7-9-25(34-5)22(14-21)17-32/h6-9,14-15,17-19,29H,10-13,16H2,1-5H3.
What are the key properties of 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde?
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde has a molecular weight of 461.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde is sourced from PubChem (CID 163730573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).