[6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

C24H23ClN2O5 — CID 67938701

About [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

[6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (PubChem CID 67938701) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
• PubChem CID: 67938701
• Molecular Formula: C24H23ClN2O5
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.13
• IUPAC Name: [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
• SMILES: COCc1c(OC(=O)OC(C)C)ncc2[nH]c3ccc(OCc4cccc(Cl)c4)cc3c12
• InChI: InChI=1S/C24H23ClN2O5/c1-14(2)31-24(28)32-23-19(13-29-3)22-18-10-17(7-8-20(18)27-21(22)11-26-23)30-12-15-5-4-6-16(25)9-15/h4-11,14,27H,12-13H2,1-3H3
• InChIKey: OOPVBBHOVWDEBW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 82.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?

The IUPAC name of [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (CID 67938701) is [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.

What is the SMILES notation for [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?

The canonical SMILES for [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is COCc1c(OC(=O)OC(C)C)ncc2[nH]c3ccc(OCc4cccc(Cl)c4)cc3c12.

What is the InChIKey of [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?

The InChIKey is OOPVBBHOVWDEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-14(2)31-24(28)32-23-19(13-29-3)22-18-10-17(7-8-20(18)27-21(22)11-26-23)30-12-15-5-4-6-16(25)9-15/h4-11,14,27H,12-13H2,1-3H3.

What are the key properties of [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?

[6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate has a molecular weight of 454.91 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 67938701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).