ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate

C24H27N3O3 — CID 58724097

IUPACethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCc2ccccc2C1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C24H27N3O3/c1-3-30-23(28)22(16(2)20-14-25-21-11-7-6-10-19(20)21)26-24(29)27-13-12-17-8-4-5-9-18(17)15-27/h4-11,14,16,22,25H,3,12-13,15H2,1-2H3,(H,26,29)/t16-,22+/m0/s1
InChIKeyGBQPXFSQTDSXMD-KSFYIVLOSA-N
MW405.50 g/mol
LogP3.97
Rot. Bonds5

About ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate

ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate (PubChem CID 58724097) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
PubChem CID58724097
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nameethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCc2ccccc2C1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C24H27N3O3/c1-3-30-23(28)22(16(2)20-14-25-21-11-7-6-10-19(20)21)26-24(29)27-13-12-17-8-4-5-9-18(17)15-27/h4-11,14,16,22,25H,3,12-13,15H2,1-2H3,(H,26,29)/t16-,22+/m0/s1
InChIKeyGBQPXFSQTDSXMD-KSFYIVLOSA-N
XLogP3.97
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723629
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-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723685
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
CID 54380616
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate (CID 58724097) is ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate is CCOC(=O)[C@H](NC(=O)N1CCc2ccccc2C1)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate?
The InChIKey is GBQPXFSQTDSXMD-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-30-23(28)22(16(2)20-14-25-21-11-7-6-10-19(20)21)26-24(29)27-13-12-17-8-4-5-9-18(17)15-27/h4-11,14,16,22,25H,3,12-13,15H2,1-2H3,(H,26,29)/t16-,22+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate?
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate has a molecular weight of 405.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 58724097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).