7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one

C28H33N3O3 — CID 160613648

IUPAC7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)CN1CCC(c2ccc3[nH]c(-c4cc(C)c5oc(=O)[nH]c5c4)c(C(C)C)c3c2)CC1
InChIInChI=1S/C28H33N3O3/c1-5-21(32)15-31-10-8-18(9-11-31)19-6-7-23-22(13-19)25(16(2)3)26(29-23)20-12-17(4)27-24(14-20)30-28(33)34-27/h6-7,12-14,16,18,29H,5,8-11,15H2,1-4H3,(H,30,33)
InChIKeyRFUMMPRPSGABIW-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.86
Rot. Bonds6

About 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one

7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 160613648) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID160613648
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)CN1CCC(c2ccc3[nH]c(-c4cc(C)c5oc(=O)[nH]c5c4)c(C(C)C)c3c2)CC1
InChIInChI=1S/C28H33N3O3/c1-5-21(32)15-31-10-8-18(9-11-31)19-6-7-23-22(13-19)25(16(2)3)26(29-23)20-12-17(4)27-24(14-20)30-28(33)34-27/h6-7,12-14,16,18,29H,5,8-11,15H2,1-4H3,(H,30,33)
InChIKeyRFUMMPRPSGABIW-UHFFFAOYSA-N
XLogP5.86
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2,7-dimethyl-1,3-benzoxazol-5-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 142594148
1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one
CID 159857564
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
2-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 134329464
1-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one
CID 158399041
N-methyl-2-[4-[2-(8-methylquinoxalin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142594665
1,3-dimethyl-5-[3-propan-2-yl-5-(1-propylpiperidin-4-yl)-1H-indol-2-yl]pyridin-2-one
CID 137464445
N,N-dimethyl-2-[4-[2-(7-methyl-3H-indol-5-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 158763846
5-[5-[1-(2-hydroxy-3-methylbutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3-dimethylpyridin-2-one
CID 137464654
2-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 134329526
2-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-(3-hydroxybutyl)acetamide
CID 134329458
2-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 134329857

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one (CID 160613648) is 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one is CCC(=O)CN1CCC(c2ccc3[nH]c(-c4cc(C)c5oc(=O)[nH]c5c4)c(C(C)C)c3c2)CC1.
What is the InChIKey of 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RFUMMPRPSGABIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-5-21(32)15-31-10-8-18(9-11-31)19-6-7-23-22(13-19)25(16(2)3)26(29-23)20-12-17(4)27-24(14-20)30-28(33)34-27/h6-7,12-14,16,18,29H,5,8-11,15H2,1-4H3,(H,30,33).
What are the key properties of 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one?
7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 459.59 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[5-[1-(2-oxobutyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 160613648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).