ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate

C23H32N4O3 — CID 58723899

IUPACethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCN(CC2CC2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C23H32N4O3/c1-3-30-22(28)21(16(2)19-14-24-20-7-5-4-6-18(19)20)25-23(29)27-12-10-26(11-13-27)15-17-8-9-17/h4-7,14,16-17,21,24H,3,8-13,15H2,1-2H3,(H,25,29)/t16-,21+/m0/s1
InChIKeyGMXULJIFLBNXLG-HRAATJIYSA-N
MW412.53 g/mol
LogP2.94
Rot. Bonds7

About ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate

ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (PubChem CID 58723899) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
PubChem CID58723899
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nameethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCN(CC2CC2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C23H32N4O3/c1-3-30-22(28)21(16(2)19-14-24-20-7-5-4-6-18(19)20)25-23(29)27-12-10-26(11-13-27)15-17-8-9-17/h4-7,14,16-17,21,24H,3,8-13,15H2,1-2H3,(H,25,29)/t16-,21+/m0/s1
InChIKeyGMXULJIFLBNXLG-HRAATJIYSA-N
XLogP2.94
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
ethyl (2R,3S)-2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723914
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
CID 58724097
ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723685
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723629
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 42108624
N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 59890511
ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride
CID 24832876
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (CID 58723899) is ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is CCOC(=O)[C@H](NC(=O)N1CCN(CC2CC2)CC1)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The InChIKey is GMXULJIFLBNXLG-HRAATJIYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-3-30-22(28)21(16(2)19-14-24-20-7-5-4-6-18(19)20)25-23(29)27-12-10-26(11-13-27)15-17-8-9-17/h4-7,14,16-17,21,24H,3,8-13,15H2,1-2H3,(H,25,29)/t16-,21+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate has a molecular weight of 412.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 58723899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).