1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione

C22H21N3O4 — CID 55626989

IUPAC1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)N(CN1CCC(c3nc4ccccc4o3)CC1)C(=O)C2=O
InChIInChI=1S/C22H21N3O4/c1-28-15-6-7-16-18(12-15)25(22(27)20(16)26)13-24-10-8-14(9-11-24)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyDYLLOBGRJCCPOB-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.20
Rot. Bonds4

About 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione

1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione (PubChem CID 55626989) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione
PubChem CID55626989
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)N(CN1CCC(c3nc4ccccc4o3)CC1)C(=O)C2=O
InChIInChI=1S/C22H21N3O4/c1-28-15-6-7-16-18(12-15)25(22(27)20(16)26)13-24-10-8-14(9-11-24)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyDYLLOBGRJCCPOB-UHFFFAOYSA-N
XLogP3.20
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17395861
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51531780
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 47094143
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9205096
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55432612
1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
CID 23363894
1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 17023570
1-(cyclopentylmethyl)-6-methoxyindole-2,3-dione
CID 61357084
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55410711
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47060523

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione?
The IUPAC name of 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione (CID 55626989) is 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione.
What is the SMILES notation for 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione?
The canonical SMILES for 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione is COc1ccc2c(c1)N(CN1CCC(c3nc4ccccc4o3)CC1)C(=O)C2=O.
What is the InChIKey of 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione?
The InChIKey is DYLLOBGRJCCPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-15-6-7-16-18(12-15)25(22(27)20(16)26)13-24-10-8-14(9-11-24)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione?
1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione has a molecular weight of 391.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methoxyindole-2,3-dione is sourced from PubChem (CID 55626989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).