[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

C29H38N4O5 — CID 167476930

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C29H38N4O5/c1-29(2,3)38-28(36)31-23(17-20-11-8-7-9-12-20)27(35)33(6)19-25(34)37-24-14-10-13-22-26(24)21(18-30-22)15-16-32(4)5/h7-14,18,23,30H,15-17,19H2,1-6H3,(H,31,36)/t23-/m0/s1
InChIKeyCZDXLJUJRGDMOO-QHCPKHFHSA-N
MW522.65 g/mol
LogP3.77
Rot. Bonds10

About [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (PubChem CID 167476930) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
PubChem CID167476930
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C29H38N4O5/c1-29(2,3)38-28(36)31-23(17-20-11-8-7-9-12-20)27(35)33(6)19-25(34)37-24-14-10-13-22-26(24)21(18-30-22)15-16-32(4)5/h7-14,18,23,30H,15-17,19H2,1-6H3,(H,31,36)/t23-/m0/s1
InChIKeyCZDXLJUJRGDMOO-QHCPKHFHSA-N
XLogP3.77
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate
CID 167476985
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
CID 170212186
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
tert-butyl N-[(2S)-1-[2-methoxyethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385223
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (CID 167476930) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is CN(C)CCc1c[nH]c2cccc(OC(=O)CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is CZDXLJUJRGDMOO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-29(2,3)38-28(36)31-23(17-20-11-8-7-9-12-20)27(35)33(6)19-25(34)37-24-14-10-13-22-26(24)21(18-30-22)15-16-32(4)5/h7-14,18,23,30H,15-17,19H2,1-6H3,(H,31,36)/t23-/m0/s1.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 522.65 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 167476930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).