7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

C35H32N6O4 — CID 170609757

IUPAC7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1c[nH]c2cccc([N+](=O)[O-])c12)=NCC3
InChIInChI=1S/C35H32N6O4/c1-44-20-6-8-22-24-10-12-36-30(34(24)39-28(22)16-20)14-19(26-18-38-27-4-3-5-32(33(26)27)41(42)43)15-31-35-25(11-13-37-31)23-9-7-21(45-2)17-29(23)40-35/h3-9,16-19,38-40H,10-15H2,1-2H3
InChIKeyAWGYMHBPROAEAB-UHFFFAOYSA-N
MW600.68 g/mol
LogP7.01
Rot. Bonds8

About 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 170609757) has the molecular formula C35H32N6O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID170609757
Molecular FormulaC35H32N6O4
Molecular Weight600.68 g/mol
Exact Mass600.25
IUPAC Name7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1c[nH]c2cccc([N+](=O)[O-])c12)=NCC3
InChIInChI=1S/C35H32N6O4/c1-44-20-6-8-22-24-10-12-36-30(34(24)39-28(22)16-20)14-19(26-18-38-27-4-3-5-32(33(26)27)41(42)43)15-31-35-25(11-13-37-31)23-9-7-21(45-2)17-29(23)40-35/h3-9,16-19,38-40H,10-15H2,1-2H3
InChIKeyAWGYMHBPROAEAB-UHFFFAOYSA-N
XLogP7.01
TPSA133.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 170609757) is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1c[nH]c2cccc([N+](=O)[O-])c12)=NCC3.
What is the InChIKey of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is AWGYMHBPROAEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O4/c1-44-20-6-8-22-24-10-12-36-30(34(24)39-28(22)16-20)14-19(26-18-38-27-4-3-5-32(33(26)27)41(42)43)15-31-35-25(11-13-37-31)23-9-7-21(45-2)17-29(23)40-35/h3-9,16-19,38-40H,10-15H2,1-2H3.
What are the key properties of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 600.68 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 170609757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).