1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone

C29H38N4O3 — CID 70981854

IUPAC1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C29H38N4O3/c1-21-18-32(26(17-30-21)28(35)31-11-13-36-14-12-31)19-27(34)33-20-29(2,3)24-10-9-23(16-25(24)33)15-22-7-5-4-6-8-22/h4-10,16,21,26,30H,11-15,17-20H2,1-3H3/t21-,26-/m1/s1
InChIKeyWGWQFUTUISTDAA-QFQXNSOFSA-N
MW490.65 g/mol
LogP2.42
Rot. Bonds5

About 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 70981854) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID70981854
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C29H38N4O3/c1-21-18-32(26(17-30-21)28(35)31-11-13-36-14-12-31)19-27(34)33-20-29(2,3)24-10-9-23(16-25(24)33)15-22-7-5-4-6-8-22/h4-10,16,21,26,30H,11-15,17-20H2,1-3H3/t21-,26-/m1/s1
InChIKeyWGWQFUTUISTDAA-QFQXNSOFSA-N
XLogP2.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)propan-2-yl]-2-(morpholin-4-ylcarbonylamino)propanamide
CID 23648411
2-(2-methyl-2,3-dihydroindol-1-yl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 4215477
N-(2,5-dimethylphenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenylacetamide
CID 16293476
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile
CID 70980868
1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 71472168
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 71472467
1'-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]spiro[1,3-dihydroindene-2,3'-2H-indole]-6'-carbonitrile
CID 71472469
US9133168, Example 8c
CID 76528762
US9133168, Example 19d
CID 76534589
US9133168, Example 27d
CID 76534614
(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-2,3-dihydroindol-6-yl]ethyl]morpholine-2-carboxamide
CID 89939531
1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90231999

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (CID 70981854) is 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is WGWQFUTUISTDAA-QFQXNSOFSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-21-18-32(26(17-30-21)28(35)31-11-13-36-14-12-31)19-27(34)33-20-29(2,3)24-10-9-23(16-25(24)33)15-22-7-5-4-6-8-22/h4-10,16,21,26,30H,11-15,17-20H2,1-3H3/t21-,26-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 490.65 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70981854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).