1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

C27H32N4O2 — CID 155417834

IUPAC1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCc1cc(C2(C)CN(C(=O)CN3CCNC(C)C3)c3cc(Cc4ccccc4)ccc32)on1
InChIInChI=1S/C27H32N4O2/c1-19-13-25(33-29-19)27(3)18-31(26(32)17-30-12-11-28-20(2)16-30)24-15-22(9-10-23(24)27)14-21-7-5-4-6-8-21/h4-10,13,15,20,28H,11-12,14,16-18H2,1-3H3
InChIKeyWNZFXLHJNOHQIN-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.52
Rot. Bonds5

About 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (PubChem CID 155417834) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
PubChem CID155417834
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCc1cc(C2(C)CN(C(=O)CN3CCNC(C)C3)c3cc(Cc4ccccc4)ccc32)on1
InChIInChI=1S/C27H32N4O2/c1-19-13-25(33-29-19)27(3)18-31(26(32)17-30-12-11-28-20(2)16-30)24-15-22(9-10-23(24)27)14-21-7-5-4-6-8-21/h4-10,13,15,20,28H,11-12,14,16-18H2,1-3H3
InChIKeyWNZFXLHJNOHQIN-UHFFFAOYSA-N
XLogP3.52
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 90232420
6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
CID 126541552
1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197327
N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-3-carboxamide
CID 139452341
1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 118434104
3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile
CID 90232340
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 174698531
3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride
CID 90232339
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 104975373
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232134
N-benzyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976872
1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155417797

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (CID 155417834) is 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is Cc1cc(C2(C)CN(C(=O)CN3CCNC(C)C3)c3cc(Cc4ccccc4)ccc32)on1.
What is the InChIKey of 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is WNZFXLHJNOHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-13-25(33-29-19)27(3)18-31(26(32)17-30-12-11-28-20(2)16-30)24-15-22(9-10-23(24)27)14-21-7-5-4-6-8-21/h4-10,13,15,20,28H,11-12,14,16-18H2,1-3H3.
What are the key properties of 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 444.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155417834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).