6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

C27H28ClN3O5 — CID 52993540

About 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 52993540) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

• Compound Name: 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• PubChem CID: 52993540
• Molecular Formula: C27H28ClN3O5
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.17
• IUPAC Name: 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• SMILES: COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1.Cl
• InChI: InChI=1S/C27H27N3O5.ClH/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27;/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3;1H
• InChIKey: AFGFVDHHKHRWEZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The IUPAC name of 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 52993540) is 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

What is the SMILES notation for 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The canonical SMILES for 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1.Cl.

What is the InChIKey of 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The InChIKey is AFGFVDHHKHRWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5.ClH/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27;/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3;1H.

What are the key properties of 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 509.99 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 52993540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).