4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid

C24H16Cl2N4O2 — CID 69179274

IUPAC4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)c3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C24H16Cl2N4O2/c25-17-10-5-13(11-18(17)26)12-27-22-20-16-3-1-2-4-19(16)28-23(20)30-21(29-22)14-6-8-15(9-7-14)24(31)32/h1-11H,12H2,(H,31,32)(H2,27,28,29,30)
InChIKeyKATLMQZLYYPZLB-UHFFFAOYSA-N
MW463.32 g/mol
LogP6.40
Rot. Bonds5

About 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid

4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid (PubChem CID 69179274) has the molecular formula C24H16Cl2N4O2 and a molecular weight of 463.32 g/mol. Its IUPAC name is 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid
PubChem CID69179274
Molecular FormulaC24H16Cl2N4O2
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)c3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C24H16Cl2N4O2/c25-17-10-5-13(11-18(17)26)12-27-22-20-16-3-1-2-4-19(16)28-23(20)30-21(29-22)14-6-8-15(9-7-14)24(31)32/h1-11H,12H2,(H,31,32)(H2,27,28,29,30)
InChIKeyKATLMQZLYYPZLB-UHFFFAOYSA-N
XLogP6.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid (CID 69179274) is 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)c3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid?
The InChIKey is KATLMQZLYYPZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N4O2/c25-17-10-5-13(11-18(17)26)12-27-22-20-16-3-1-2-4-19(16)28-23(20)30-21(29-22)14-6-8-15(9-7-14)24(31)32/h1-11H,12H2,(H,31,32)(H2,27,28,29,30).
What are the key properties of 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid?
4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid has a molecular weight of 463.32 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid is sourced from PubChem (CID 69179274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).