1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone

C26H29N3O — CID 162026605

IUPAC1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC)cc32)cc1
InChIInChI=1S/C26H29N3O/c1-4-8-20-9-14-23-24(17-20)29(22-12-10-21(27-3)11-13-22)19(2)26(23)25(30)18-28-15-6-5-7-16-28/h9-14,17H,4-8,15-16,18H2,1-2H3
InChIKeyKKTKEEVZVDUREN-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.11
Rot. Bonds6

About 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 162026605) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone
PubChem CID162026605
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC)cc32)cc1
InChIInChI=1S/C26H29N3O/c1-4-8-20-9-14-23-24(17-20)29(22-12-10-21(27-3)11-13-22)19(2)26(23)25(30)18-28-15-6-5-7-16-28/h9-14,17H,4-8,15-16,18H2,1-2H3
InChIKeyKKTKEEVZVDUREN-UHFFFAOYSA-N
XLogP6.11
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(aminomethyl)-2-methyl-1-(4-methylphenyl)indol-3-yl]-2-piperidin-1-ylethanone
CID 118086016
3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
CID 140752226
4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118078513
1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate
CID 158847710
3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide
CID 118078533
1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
CID 140752348
4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 155162027
N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide
CID 140752206
1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one
CID 158720175
2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide
CID 140752231
N-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide
CID 118086093
3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide
CID 140752270

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone (CID 162026605) is 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC)cc32)cc1.
What is the InChIKey of 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is KKTKEEVZVDUREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-4-8-20-9-14-23-24(17-20)29(22-12-10-21(27-3)11-13-22)19(2)26(23)25(30)18-28-15-6-5-7-16-28/h9-14,17H,4-8,15-16,18H2,1-2H3.
What are the key properties of 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone?
1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 399.54 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 162026605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).