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

C29H36N4O3 — CID 142593753

IUPAC5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3,7-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)cc2c1oc(=O)n2C
InChIInChI=1S/C29H36N4O3/c1-17(2)26-22-14-20(19-9-11-33(12-10-19)25(34)16-31(4)5)7-8-23(22)30-27(26)21-13-18(3)28-24(15-21)32(6)29(35)36-28/h7-8,13-15,17,19,30H,9-12,16H2,1-6H3
InChIKeyDTWXOKHABNUBSR-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.98
Rot. Bonds5

About 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

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 (PubChem CID 142593753) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3,7-dimethyl-1,3-benzoxazol-2-one
PubChem CID142593753
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-3,7-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)cc2c1oc(=O)n2C
InChIInChI=1S/C29H36N4O3/c1-17(2)26-22-14-20(19-9-11-33(12-10-19)25(34)16-31(4)5)7-8-23(22)30-27(26)21-13-18(3)28-24(15-21)32(6)29(35)36-28/h7-8,13-15,17,19,30H,9-12,16H2,1-6H3
InChIKeyDTWXOKHABNUBSR-UHFFFAOYSA-N
XLogP4.98
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1-ethyl-3,4-dimethylpyridin-2-one
CID 137464389
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
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 137464288
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde
CID 163730573
2-[cyclopropyl(methyl)amino]-1-[4-[2-(8-methyltetrazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 142593718
2-[ethyl(methyl)amino]-1-[4-[2-(8-methyltetrazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 142594586
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
3-methyl-6-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-1,3-benzoxazol-2-one
CID 142594476

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]-3,7-dimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)cc2c1oc(=O)n2C.
What is the InChIKey of 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?
The InChIKey is DTWXOKHABNUBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-17(2)26-22-14-20(19-9-11-33(12-10-19)25(34)16-31(4)5)7-8-23(22)30-27(26)21-13-18(3)28-24(15-21)32(6)29(35)36-28/h7-8,13-15,17,19,30H,9-12,16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 488.63 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3,7-dimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 142593753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).