2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C33H35N3O5 — CID 59300459

IUPAC2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(-c2ncc(-c3ccc(OC)cc3)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C33H35N3O5/c1-36(17-4-18-41-28-15-16-29-24(19-28)5-6-25(29)20-31(37)38)33-30(22-7-11-26(39-2)12-8-22)21-34-32(35-33)23-9-13-27(40-3)14-10-23/h7-16,19,21,25H,4-6,17-18,20H2,1-3H3,(H,37,38)/t25-/m0/s1
InChIKeyHUIHOWOLEOBHHZ-VWLOTQADSA-N
MW553.66 g/mol
LogP6.24
Rot. Bonds12

About 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 59300459) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID59300459
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(-c2ncc(-c3ccc(OC)cc3)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C33H35N3O5/c1-36(17-4-18-41-28-15-16-29-24(19-28)5-6-25(29)20-31(37)38)33-30(22-7-11-26(39-2)12-8-22)21-34-32(35-33)23-9-13-27(40-3)14-10-23/h7-16,19,21,25H,4-6,17-18,20H2,1-3H3,(H,37,38)/t25-/m0/s1
InChIKeyHUIHOWOLEOBHHZ-VWLOTQADSA-N
XLogP6.24
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 59300459) is 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1ccc(-c2ncc(-c3ccc(OC)cc3)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1.
What is the InChIKey of 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is HUIHOWOLEOBHHZ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-36(17-4-18-41-28-15-16-29-24(19-28)5-6-25(29)20-31(37)38)33-30(22-7-11-26(39-2)12-8-22)21-34-32(35-33)23-9-13-27(40-3)14-10-23/h7-16,19,21,25H,4-6,17-18,20H2,1-3H3,(H,37,38)/t25-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 553.66 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 59300459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).