3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C30H26Cl2N4O4 — CID 135972941

IUPAC3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc2[nH]c(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1
InChIInChI=1S/C30H26Cl2N4O4/c1-17(18-3-5-19(6-4-18)30(39)33-10-9-29(37)38)36-28(16-26(35-36)20-11-22(31)15-23(32)12-20)27-14-21-13-24(40-2)7-8-25(21)34-27/h3-8,11-17,34H,9-10H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyJEUZHPHSPWXORL-UHFFFAOYSA-N
MW577.47 g/mol
LogP6.83
Rot. Bonds9

About 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 135972941) has the molecular formula C30H26Cl2N4O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID135972941
Molecular FormulaC30H26Cl2N4O4
Molecular Weight577.47 g/mol
Exact Mass576.13
IUPAC Name3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc2[nH]c(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1
InChIInChI=1S/C30H26Cl2N4O4/c1-17(18-3-5-19(6-4-18)30(39)33-10-9-29(37)38)36-28(16-26(35-36)20-11-22(31)15-23(32)12-20)27-14-21-13-24(40-2)7-8-25(21)34-27/h3-8,11-17,34H,9-10H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyJEUZHPHSPWXORL-UHFFFAOYSA-N
XLogP6.83
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 135972941) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1ccc2[nH]c(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1.
What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is JEUZHPHSPWXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4/c1-17(18-3-5-19(6-4-18)30(39)33-10-9-29(37)38)36-28(16-26(35-36)20-11-22(31)15-23(32)12-20)27-14-21-13-24(40-2)7-8-25(21)34-27/h3-8,11-17,34H,9-10H2,1-2H3,(H,33,39)(H,37,38).
What are the key properties of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 577.47 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 135972941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).