3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid

C39H35N3O5 — CID 66844171

IUPAC3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3[nH]ncc3c2)c1OC1Cc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1
InChIInChI=1S/C39H35N3O5/c40-34-16-27(11-14-38(43)44)15-33(28-12-13-35-31(17-28)22-41-42-35)39(34)47-32-18-29-20-36(45-23-25-7-3-1-4-8-25)37(21-30(29)19-32)46-24-26-9-5-2-6-10-26/h1-10,12-13,15-17,20-22,32H,11,14,18-19,23-24,40H2,(H,41,42)(H,43,44)
InChIKeyPXQPKDIGQWYZCS-UHFFFAOYSA-N
MW625.73 g/mol
LogP7.53
Rot. Bonds12

About 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid

3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid (PubChem CID 66844171) has the molecular formula C39H35N3O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
PubChem CID66844171
Molecular FormulaC39H35N3O5
Molecular Weight625.73 g/mol
Exact Mass625.26
IUPAC Name3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3[nH]ncc3c2)c1OC1Cc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1
InChIInChI=1S/C39H35N3O5/c40-34-16-27(11-14-38(43)44)15-33(28-12-13-35-31(17-28)22-41-42-35)39(34)47-32-18-29-20-36(45-23-25-7-3-1-4-8-25)37(21-30(29)19-32)46-24-26-9-5-2-6-10-26/h1-10,12-13,15-17,20-22,32H,11,14,18-19,23-24,40H2,(H,41,42)(H,43,44)
InChIKeyPXQPKDIGQWYZCS-UHFFFAOYSA-N
XLogP7.53
TPSA119.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid (CID 66844171) is 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid is Nc1cc(CCC(=O)O)cc(-c2ccc3[nH]ncc3c2)c1OC1Cc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1.
What is the InChIKey of 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The InChIKey is PXQPKDIGQWYZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O5/c40-34-16-27(11-14-38(43)44)15-33(28-12-13-35-31(17-28)22-41-42-35)39(34)47-32-18-29-20-36(45-23-25-7-3-1-4-8-25)37(21-30(29)19-32)46-24-26-9-5-2-6-10-26/h1-10,12-13,15-17,20-22,32H,11,14,18-19,23-24,40H2,(H,41,42)(H,43,44).
What are the key properties of 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid has a molecular weight of 625.73 g/mol, XLogP of 7.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[[5,6-bis(phenylmethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 66844171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).