1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

C46H42N4O4 — CID 174938349

IUPAC1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc(Cn2c3ccccc3c3cc(C(=O)O)nc(CCCCCCc4nc(C(=O)O)cc5c6ccccc6n(Cc6ccc(C)cc6)c45)c32)cc1
InChIInChI=1S/C46H42N4O4/c1-29-17-21-31(22-18-29)27-49-41-15-9-7-11-33(41)35-25-39(45(51)52)47-37(43(35)49)13-5-3-4-6-14-38-44-36(26-40(48-38)46(53)54)34-12-8-10-16-42(34)50(44)28-32-23-19-30(2)20-24-32/h7-12,15-26H,3-6,13-14,27-28H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyQUMLVOKNGFSVQQ-UHFFFAOYSA-N
MW714.87 g/mol
LogP10.15
Rot. Bonds13

About 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 174938349) has the molecular formula C46H42N4O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID174938349
Molecular FormulaC46H42N4O4
Molecular Weight714.87 g/mol
Exact Mass714.32
IUPAC Name1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc(Cn2c3ccccc3c3cc(C(=O)O)nc(CCCCCCc4nc(C(=O)O)cc5c6ccccc6n(Cc6ccc(C)cc6)c45)c32)cc1
InChIInChI=1S/C46H42N4O4/c1-29-17-21-31(22-18-29)27-49-41-15-9-7-11-33(41)35-25-39(45(51)52)47-37(43(35)49)13-5-3-4-6-14-38-44-36(26-40(48-38)46(53)54)34-12-8-10-16-42(34)50(44)28-32-23-19-30(2)20-24-32/h7-12,15-26H,3-6,13-14,27-28H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyQUMLVOKNGFSVQQ-UHFFFAOYSA-N
XLogP10.15
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 174938349) is 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is Cc1ccc(Cn2c3ccccc3c3cc(C(=O)O)nc(CCCCCCc4nc(C(=O)O)cc5c6ccccc6n(Cc6ccc(C)cc6)c45)c32)cc1.
What is the InChIKey of 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is QUMLVOKNGFSVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O4/c1-29-17-21-31(22-18-29)27-49-41-15-9-7-11-33(41)35-25-39(45(51)52)47-37(43(35)49)13-5-3-4-6-14-38-44-36(26-40(48-38)46(53)54)34-12-8-10-16-42(34)50(44)28-32-23-19-30(2)20-24-32/h7-12,15-26H,3-6,13-14,27-28H2,1-2H3,(H,51,52)(H,53,54).
What are the key properties of 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 714.87 g/mol, XLogP of 10.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 174938349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).