acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C29H31ClN2O5 — CID 52993541

About acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 52993541) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 52993541
• Molecular Formula: C29H31ClN2O5
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.19
• IUPAC Name: acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: CC(=O)O.CCOc1cc(C2NCCc3c2[nH]c2ccc(OC)cc32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C27H27ClN2O3.C2H4O2/c1-3-32-25-14-17(8-11-24(25)33-16-18-6-4-5-7-22(18)28)26-27-20(12-13-29-26)21-15-19(31-2)9-10-23(21)30-27;1-2(3)4/h4-11,14-15,26,29-30H,3,12-13,16H2,1-2H3;1H3,(H,3,4)
• InChIKey: LYHMFCJBZVINES-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 92.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 52993541) is acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC(=O)O.CCOc1cc(C2NCCc3c2[nH]c2ccc(OC)cc32)ccc1OCc1ccccc1Cl.

What is the InChIKey of acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is LYHMFCJBZVINES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3.C2H4O2/c1-3-32-25-14-17(8-11-24(25)33-16-18-6-4-5-7-22(18)28)26-27-20(12-13-29-26)21-15-19(31-2)9-10-23(21)30-27;1-2(3)4/h4-11,14-15,26,29-30H,3,12-13,16H2,1-2H3;1H3,(H,3,4).

What are the key properties of acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 523.03 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 52993541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).