2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid

C46H41N5O5 — CID 159422534

IUPAC2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid
SMILESNC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.NC(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)C(=O)O
InChIInChI=1S/C23H21N3O2.C23H20N2O3/c24-21(23(25)27)13-17-14-26-22-11-8-16(12-20(17)22)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18;24-21(23(26)27)13-17-14-25-22-11-8-16(12-20(17)22)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18/h1-12,14,21,26H,13,24H2,(H2,25,27);1-12,14,21,25H,13,24H2,(H,26,27)
InChIKeyLPYDQTWALHAMCW-UHFFFAOYSA-N
MW743.86 g/mol
LogP8.56
Rot. Bonds12

About 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid

2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 159422534) has the molecular formula C46H41N5O5 and a molecular weight of 743.86 g/mol. Its IUPAC name is 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid
PubChem CID159422534
Molecular FormulaC46H41N5O5
Molecular Weight743.86 g/mol
Exact Mass743.31
IUPAC Name2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid
SMILESNC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.NC(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)C(=O)O
InChIInChI=1S/C23H21N3O2.C23H20N2O3/c24-21(23(25)27)13-17-14-26-22-11-8-16(12-20(17)22)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18;24-21(23(26)27)13-17-14-25-22-11-8-16(12-20(17)22)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18/h1-12,14,21,26H,13,24H2,(H2,25,27);1-12,14,21,25H,13,24H2,(H,26,27)
InChIKeyLPYDQTWALHAMCW-UHFFFAOYSA-N
XLogP8.56
TPSA182.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 58.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

Pasireotide
CID 9941444
Pasireotide Diaspartate
CID 70788982
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737292
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737294
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737629
H-Tyr-D-Ala-Gly Phe-Pro-Leu-Trp-O-3,5-Bzl(CF3)2
CID 24768351
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768357
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-N-methyl-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768358
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 10237631
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-O-Bzl
CID 24768352
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid (CID 159422534) is 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid is NC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.NC(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)C(=O)O.
What is the InChIKey of 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is LPYDQTWALHAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2.C23H20N2O3/c24-21(23(25)27)13-17-14-26-22-11-8-16(12-20(17)22)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18;24-21(23(26)27)13-17-14-25-22-11-8-16(12-20(17)22)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18/h1-12,14,21,26H,13,24H2,(H2,25,27);1-12,14,21,25H,13,24H2,(H,26,27).
What are the key properties of 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid?
2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 743.86 g/mol, XLogP of 8.56, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 159422534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).