(2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C23H27N3O — CID 98361909

IUPAC(2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN([C@H](C)C(=O)c3c[nH]c4ccccc34)C[C@@H]2C)c1
InChIInChI=1S/C23H27N3O/c1-16-7-6-8-19(13-16)26-12-11-25(15-17(26)2)18(3)23(27)21-14-24-22-10-5-4-9-20(21)22/h4-10,13-14,17-18,24H,11-12,15H2,1-3H3/t17-,18+/m0/s1
InChIKeyKCZAQAHHAUAFPT-ZWKOTPCHSA-N
MW361.49 g/mol
LogP4.26
Rot. Bonds4

About (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

(2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 98361909) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID98361909
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN([C@H](C)C(=O)c3c[nH]c4ccccc34)C[C@@H]2C)c1
InChIInChI=1S/C23H27N3O/c1-16-7-6-8-19(13-16)26-12-11-25(15-17(26)2)18(3)23(27)21-14-24-22-10-5-4-9-20(21)22/h4-10,13-14,17-18,24H,11-12,15H2,1-3H3/t17-,18+/m0/s1
InChIKeyKCZAQAHHAUAFPT-ZWKOTPCHSA-N
XLogP4.26
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
(2R)-1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 99978373
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60587797
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 41045642
(2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 25352583
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
(2R)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 99802307
2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 51281818
2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
CID 92678995

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 98361909) is (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN([C@H](C)C(=O)c3c[nH]c4ccccc34)C[C@@H]2C)c1.
What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is KCZAQAHHAUAFPT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-7-6-8-19(13-16)26-12-11-25(15-17(26)2)18(3)23(27)21-14-24-22-10-5-4-9-20(21)22/h4-10,13-14,17-18,24H,11-12,15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
(2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 361.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 98361909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).