1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C33H32N3O5+ — CID 3926509

IUPAC1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc(C2[NH2+]CCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3/p+1
InChIKeyRAWZGESMSUPYKV-UHFFFAOYSA-O
MW550.64 g/mol
LogP5.76
Rot. Bonds9

About 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 3926509) has the molecular formula C33H32N3O5+ and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID3926509
Molecular FormulaC33H32N3O5+
Molecular Weight550.64 g/mol
Exact Mass550.23
IUPAC Name1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc(C2[NH2+]CCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3/p+1
InChIKeyRAWZGESMSUPYKV-UHFFFAOYSA-O
XLogP5.76
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 3926509) is 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is COc1ccc(C2[NH2+]CCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is RAWZGESMSUPYKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3/p+1.
What are the key properties of 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 550.64 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 3926509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).