1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

C41H30F2N4O4 — CID 174939271

IUPAC1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3ccccc3F)c2c(CCCc2nc(C(=O)O)cc3c4ccccc4n(Cc4ccccc4F)c23)n1
InChIInChI=1S/C41H30F2N4O4/c42-30-14-5-1-10-24(30)22-46-36-18-7-3-12-26(36)28-20-34(40(48)49)44-32(38(28)46)16-9-17-33-39-29(21-35(45-33)41(50)51)27-13-4-8-19-37(27)47(39)23-25-11-2-6-15-31(25)43/h1-8,10-15,18-21H,9,16-17,22-23H2,(H,48,49)(H,50,51)
InChIKeyXBLZTJYLKDWTHV-UHFFFAOYSA-N
MW680.71 g/mol
LogP8.64
Rot. Bonds10

About 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 174939271) has the molecular formula C41H30F2N4O4 and a molecular weight of 680.71 g/mol. Its IUPAC name is 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID174939271
Molecular FormulaC41H30F2N4O4
Molecular Weight680.71 g/mol
Exact Mass680.22
IUPAC Name1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3ccccc3F)c2c(CCCc2nc(C(=O)O)cc3c4ccccc4n(Cc4ccccc4F)c23)n1
InChIInChI=1S/C41H30F2N4O4/c42-30-14-5-1-10-24(30)22-46-36-18-7-3-12-26(36)28-20-34(40(48)49)44-32(38(28)46)16-9-17-33-39-29(21-35(45-33)41(50)51)27-13-4-8-19-37(27)47(39)23-25-11-2-6-15-31(25)43/h1-8,10-15,18-21H,9,16-17,22-23H2,(H,48,49)(H,50,51)
InChIKeyXBLZTJYLKDWTHV-UHFFFAOYSA-N
XLogP8.64
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 174939271) is 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c3ccccc3n(Cc3ccccc3F)c2c(CCCc2nc(C(=O)O)cc3c4ccccc4n(Cc4ccccc4F)c23)n1.
What is the InChIKey of 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is XBLZTJYLKDWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F2N4O4/c42-30-14-5-1-10-24(30)22-46-36-18-7-3-12-26(36)28-20-34(40(48)49)44-32(38(28)46)16-9-17-33-39-29(21-35(45-33)41(50)51)27-13-4-8-19-37(27)47(39)23-25-11-2-6-15-31(25)43/h1-8,10-15,18-21H,9,16-17,22-23H2,(H,48,49)(H,50,51).
What are the key properties of 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 680.71 g/mol, XLogP of 8.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 174939271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).