3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid

C32H29ClN2O3 — CID 19755368

About 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid

3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid (PubChem CID 19755368) has the molecular formula C32H29ClN2O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
• PubChem CID: 19755368
• Molecular Formula: C32H29ClN2O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.19
• IUPAC Name: 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
• SMILES: O=C(O)CCC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(OCc3ccc4ccccc4n3)cc21
• InChI: InChI=1S/C32H29ClN2O3/c33-24-12-8-21(9-13-24)19-35-30-16-15-26(38-20-25-14-10-22-4-1-2-7-29(22)34-25)18-28(30)27-6-3-5-23(32(27)35)11-17-31(36)37/h1-2,4,7-10,12-16,18,23H,3,5-6,11,17,19-20H2,(H,36,37)
• InChIKey: MGBRTNKKMJTLHD-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?

The IUPAC name of 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid (CID 19755368) is 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?

The canonical SMILES for 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid is O=C(O)CCC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(OCc3ccc4ccccc4n3)cc21.

What is the InChIKey of 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?

The InChIKey is MGBRTNKKMJTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O3/c33-24-12-8-21(9-13-24)19-35-30-16-15-26(38-20-25-14-10-22-4-1-2-7-29(22)34-25)18-28(30)27-6-3-5-23(32(27)35)11-17-31(36)37/h1-2,4,7-10,12-16,18,23H,3,5-6,11,17,19-20H2,(H,36,37).

What are the key properties of 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?

3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid has a molecular weight of 525.05 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid is sourced from PubChem (CID 19755368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).