methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate

C22H25N5O3 — CID 55938302

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCN(c2ncccn2)C1
InChIInChI=1S/C22H25N5O3/c1-30-21(29)19(12-16-13-25-18-8-3-2-7-17(16)18)26-20(28)15-6-4-11-27(14-15)22-23-9-5-10-24-22/h2-3,5,7-10,13,15,19,25H,4,6,11-12,14H2,1H3,(H,26,28)/t15?,19-/m1/s1
InChIKeySQCVFDLBDXKXHX-XCWJXAQQSA-N
MW407.47 g/mol
LogP2.07
Rot. Bonds6

About methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate (PubChem CID 55938302) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
PubChem CID55938302
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCN(c2ncccn2)C1
InChIInChI=1S/C22H25N5O3/c1-30-21(29)19(12-16-13-25-18-8-3-2-7-17(16)18)26-20(28)15-6-4-11-27(14-15)22-23-9-5-10-24-22/h2-3,5,7-10,13,15,19,25H,4,6,11-12,14H2,1H3,(H,26,28)/t15?,19-/m1/s1
InChIKeySQCVFDLBDXKXHX-XCWJXAQQSA-N
XLogP2.07
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7127856
(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40826525
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 39889979
2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]propanamide
CID 86966289
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
methyl (2S)-3-(1H-indol-3-yl)-2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42534750

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate (CID 55938302) is methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCN(c2ncccn2)C1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate?
The InChIKey is SQCVFDLBDXKXHX-XCWJXAQQSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-30-21(29)19(12-16-13-25-18-8-3-2-7-17(16)18)26-20(28)15-6-4-11-27(14-15)22-23-9-5-10-24-22/h2-3,5,7-10,13,15,19,25H,4,6,11-12,14H2,1H3,(H,26,28)/t15?,19-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate has a molecular weight of 407.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 55938302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).