2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

C19H20ClN5O3 — CID 126482734

About 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (PubChem CID 126482734) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
• PubChem CID: 126482734
• Molecular Formula: C19H20ClN5O3
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.13
• IUPAC Name: 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
• SMILES: COc1ccc2c(n1)c1c(n2CC(=O)O)CC[C@@H](N(C)c2ncc(Cl)cn2)C1
• InChI: InChI=1S/C19H20ClN5O3/c1-24(19-21-8-11(20)9-22-19)12-3-4-14-13(7-12)18-15(25(14)10-17(26)27)5-6-16(23-18)28-2/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,26,27)/t12-/m1/s1
• InChIKey: AEGHKWHJVWPQMH-GFCCVEGCSA-N
• XLogP: 2.57
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?

The IUPAC name of 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (CID 126482734) is 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.

What is the SMILES notation for 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?

The canonical SMILES for 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is COc1ccc2c(n1)c1c(n2CC(=O)O)CC[C@@H](N(C)c2ncc(Cl)cn2)C1.

What is the InChIKey of 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?

The InChIKey is AEGHKWHJVWPQMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-24(19-21-8-11(20)9-22-19)12-3-4-14-13(7-12)18-15(25(14)10-17(26)27)5-6-16(23-18)28-2/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,26,27)/t12-/m1/s1.

What are the key properties of 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?

2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid has a molecular weight of 401.85 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is sourced from PubChem (CID 126482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).