ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate

C21H28N4O4 — CID 25461417

IUPACethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C21H28N4O4/c1-2-29-19(26)9-10-22-21(28)25-11-5-6-15(14-25)13-23-20(27)18-12-16-7-3-4-8-17(16)24-18/h3-4,7-8,12,15,24H,2,5-6,9-11,13-14H2,1H3,(H,22,28)(H,23,27)/t15-/m1/s1
InChIKeyXBHNRLHNSSLZJP-OAHLLOKOSA-N
MW400.48 g/mol
LogP2.27
Rot. Bonds7

About ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate

ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate (PubChem CID 25461417) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate
PubChem CID25461417
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nameethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C21H28N4O4/c1-2-29-19(26)9-10-22-21(28)25-11-5-6-15(14-25)13-23-20(27)18-12-16-7-3-4-8-17(16)24-18/h3-4,7-8,12,15,24H,2,5-6,9-11,13-14H2,1H3,(H,22,28)(H,23,27)/t15-/m1/s1
InChIKeyXBHNRLHNSSLZJP-OAHLLOKOSA-N
XLogP2.27
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-[[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]methyl]-1H-indole-2-carboxamide
CID 72870229
N-[[(3S)-1-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)piperidin-3-yl]methyl]-1H-indole-2-carboxamide
CID 26399006
ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate
CID 42568817
N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1H-indole-2-carboxamide
CID 140931178
ethyl 2-[1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]acetate
CID 70848389
ethyl (3S)-1-(1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 29206160
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1H-indole-2-carboxamide
CID 94800993
N-(1-methylpiperidin-3-yl)-1H-indole-2-carboxamide
CID 61212193
N-[[(3R)-1-ethylpiperidin-3-yl]methyl]-3H-benzo[e]indole-2-carboxamide
CID 94811143
ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
CID 25457189
tert-butyl N-[[(3R)-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 96548725
N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-1H-indole-2-carboxamide
CID 131896123

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate (CID 25461417) is ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1.
What is the InChIKey of ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate?
The InChIKey is XBHNRLHNSSLZJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-2-29-19(26)9-10-22-21(28)25-11-5-6-15(14-25)13-23-20(27)18-12-16-7-3-4-8-17(16)24-18/h3-4,7-8,12,15,24H,2,5-6,9-11,13-14H2,1H3,(H,22,28)(H,23,27)/t15-/m1/s1.
What are the key properties of ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate?
ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate has a molecular weight of 400.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 25461417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).