(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide

C25H31N5O3 — CID 124969174

IUPAC(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(N2CCN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C25H31N5O3/c1-16-17(2)28-22-9-4-18(12-21(16)22)13-27-24(31)15-30-11-10-29(14-23(30)25(26)32)19-5-7-20(33-3)8-6-19/h4-9,12,23,28H,10-11,13-15H2,1-3H3,(H2,26,32)(H,27,31)/t23-/m0/s1
InChIKeyJGVRNLSLHREVMV-QHCPKHFHSA-N
MW449.56 g/mol
LogP2.09
Rot. Bonds7

About (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide

(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide (PubChem CID 124969174) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
PubChem CID124969174
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(N2CCN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C25H31N5O3/c1-16-17(2)28-22-9-4-18(12-21(16)22)13-27-24(31)15-30-11-10-29(14-23(30)25(26)32)19-5-7-20(33-3)8-6-19/h4-9,12,23,28H,10-11,13-15H2,1-3H3,(H2,26,32)(H,27,31)/t23-/m0/s1
InChIKeyJGVRNLSLHREVMV-QHCPKHFHSA-N
XLogP2.09
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 26406442
1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 110152768
ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 41010880
(2S)-1-(2-amino-2-oxoethyl)-4-(4-methoxyphenyl)-N-methylpiperazine-2-carboxamide
CID 95821736
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 26390650
methyl 2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]propanoate
CID 45252183
(2R)-4-(4-methoxyphenyl)-1-[2-oxo-2-[(2-oxo-3-propyl-1,3-benzoxazol-6-yl)amino]ethyl]piperazine-2-carboxamide
CID 125002159
1-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 110152315
3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde
CID 118666879
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[(2R)-2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]acetamide
CID 124942272
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
2-[(2,3-dimethyl-1H-indol-5-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
CID 100638141

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide (CID 124969174) is (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide is COc1ccc(N2CCN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)[C@H](C(N)=O)C2)cc1.
What is the InChIKey of (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The InChIKey is JGVRNLSLHREVMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-17(2)28-22-9-4-18(12-21(16)22)13-27-24(31)15-30-11-10-29(14-23(30)25(26)32)19-5-7-20(33-3)8-6-19/h4-9,12,23,28H,10-11,13-15H2,1-3H3,(H2,26,32)(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 124969174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).