(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid

C70H78Cl2N6O9 — CID 158432821

About (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid (PubChem CID 158432821) has the molecular formula C70H78Cl2N6O9 and a molecular weight of 1218.33 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid
• PubChem CID: 158432821
• Molecular Formula: C70H78Cl2N6O9
• Molecular Weight: 1218.33 g/mol
• Exact Mass: 1216.52
• IUPAC Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid
• SMILES: CC(C)n1ccc2ccc(-c3ccc(C(=O)C(=O)N[C@H](CN4CCCC4)[C@H](O)c4ccc(OC5CC5)c(Cl)c4)cc3)cc21.CC(C)n1ccc2ccc(-c3ccc(C(=O)C(=O)O)cc3)cc21.N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1
• InChI: InChI=1S/C35H38ClN3O4.C19H17NO3.C16H23ClN2O2/c1-22(2)39-18-15-24-7-10-26(20-31(24)39)23-5-8-25(9-6-23)34(41)35(42)37-30(21-38-16-3-4-17-38)33(40)27-11-14-32(29(36)19-27)43-28-12-13-28;1-12(2)20-10-9-14-5-8-16(11-17(14)20)13-3-6-15(7-4-13)18(21)19(22)23;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19/h5-11,14-15,18-20,22,28,30,33,40H,3-4,12-13,16-17,21H2,1-2H3,(H,37,42);3-12H,1-2H3,(H,22,23);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2/t30-,33-;;14-,16-/m1.1/s1
• InChIKey: HBWFIMSWMFXQKJ-JVUNEVEASA-N
• XLogP: 13.07
• TPSA: 201.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.33
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid?

The IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid (CID 158432821) is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid.

What is the SMILES notation for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid?

The canonical SMILES for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid is CC(C)n1ccc2ccc(-c3ccc(C(=O)C(=O)N[C@H](CN4CCCC4)[C@H](O)c4ccc(OC5CC5)c(Cl)c4)cc3)cc21.CC(C)n1ccc2ccc(-c3ccc(C(=O)C(=O)O)cc3)cc21.N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.

What is the InChIKey of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid?

The InChIKey is HBWFIMSWMFXQKJ-JVUNEVEASA-N. The full InChI is InChI=1S/C35H38ClN3O4.C19H17NO3.C16H23ClN2O2/c1-22(2)39-18-15-24-7-10-26(20-31(24)39)23-5-8-25(9-6-23)34(41)35(42)37-30(21-38-16-3-4-17-38)33(40)27-11-14-32(29(36)19-27)43-28-12-13-28;1-12(2)20-10-9-14-5-8-16(11-17(14)20)13-3-6-15(7-4-13)18(21)19(22)23;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19/h5-11,14-15,18-20,22,28,30,33,40H,3-4,12-13,16-17,21H2,1-2H3,(H,37,42);3-12H,1-2H3,(H,22,23);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2/t30-,33-;;14-,16-/m1.1/s1.

What are the key properties of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid?

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid has a molecular weight of 1218.33 g/mol, XLogP of 13.07, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid is sourced from PubChem (CID 158432821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).