[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone

C24H35N3O3 — CID 91453210

IUPAC[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone
SMILESCOc1cccc2c(C(=O)N3CCN(C)C[C@@H]3[C@H](C)O)cn(CC3CCCCC3)c12
InChIInChI=1S/C24H35N3O3/c1-17(28)21-16-25(2)12-13-27(21)24(29)20-15-26(14-18-8-5-4-6-9-18)23-19(20)10-7-11-22(23)30-3/h7,10-11,15,17-18,21,28H,4-6,8-9,12-14,16H2,1-3H3/t17-,21+/m0/s1
InChIKeyPAUBZEGLHTUFJS-LAUBAEHRSA-N
MW413.56 g/mol
LogP3.37
Rot. Bonds5

About [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone

[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone (PubChem CID 91453210) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone
PubChem CID91453210
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone
SMILESCOc1cccc2c(C(=O)N3CCN(C)C[C@@H]3[C@H](C)O)cn(CC3CCCCC3)c12
InChIInChI=1S/C24H35N3O3/c1-17(28)21-16-25(2)12-13-27(21)24(29)20-15-26(14-18-8-5-4-6-9-18)23-19(20)10-7-11-22(23)30-3/h7,10-11,15,17-18,21,28H,4-6,8-9,12-14,16H2,1-3H3/t17-,21+/m0/s1
InChIKeyPAUBZEGLHTUFJS-LAUBAEHRSA-N
XLogP3.37
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclopentylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 59016067
1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide
CID 86613200
[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52949820
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[3-(fluoromethyl)piperazin-1-yl]methanone
CID 69491067
[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
CID 52946150
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69490579
methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate
CID 68700705
7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid
CID 68674009
1-(cyclohexylmethyl)-7-fluoroindole-3-carboxamide
CID 68696518
1-(cyclohexylmethyl)-3-(4-methylpiperazine-1-carbonyl)indole-6-carbonitrile
CID 69488577
1-[7-methoxy-1-[(2R)-2-methyl-5-[1-(2-phenoxyethyl)piperidin-4-yl]pentyl]indol-3-yl]ethanone
CID 143502489
1-[1-[2-(dimethylamino)ethyl]-7-methoxyindol-3-yl]ethanone
CID 117098685

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone (CID 91453210) is [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone is COc1cccc2c(C(=O)N3CCN(C)C[C@@H]3[C@H](C)O)cn(CC3CCCCC3)c12.
What is the InChIKey of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone?
The InChIKey is PAUBZEGLHTUFJS-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-17(28)21-16-25(2)12-13-27(21)24(29)20-15-26(14-18-8-5-4-6-9-18)23-19(20)10-7-11-22(23)30-3/h7,10-11,15,17-18,21,28H,4-6,8-9,12-14,16H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone?
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone has a molecular weight of 413.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 91453210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).