N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide

C42H31N7O3 — CID 129203134

IUPACN-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide
SMILESCc1ccc(Cn2cc(NC(=O)c3cccnn3)c3cc(-c4cc(C(=O)Nc5cn(Cc6ccc(C#N)cc6)c6ccccc56)co4)ccc32)cc1
InChIInChI=1S/C42H31N7O3/c1-27-8-10-29(11-9-27)22-49-25-37(46-42(51)35-6-4-18-44-47-35)34-19-31(16-17-39(34)49)40-20-32(26-52-40)41(50)45-36-24-48(38-7-3-2-5-33(36)38)23-30-14-12-28(21-43)13-15-30/h2-20,24-26H,22-23H2,1H3,(H,45,50)(H,46,51)
InChIKeyGKQZSCAHWNEGQX-UHFFFAOYSA-N
MW681.76 g/mol
LogP8.43
Rot. Bonds9

About N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide

N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide (PubChem CID 129203134) has the molecular formula C42H31N7O3 and a molecular weight of 681.76 g/mol. Its IUPAC name is N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide
PubChem CID129203134
Molecular FormulaC42H31N7O3
Molecular Weight681.76 g/mol
Exact Mass681.25
IUPAC NameN-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide
SMILESCc1ccc(Cn2cc(NC(=O)c3cccnn3)c3cc(-c4cc(C(=O)Nc5cn(Cc6ccc(C#N)cc6)c6ccccc56)co4)ccc32)cc1
InChIInChI=1S/C42H31N7O3/c1-27-8-10-29(11-9-27)22-49-25-37(46-42(51)35-6-4-18-44-47-35)34-19-31(16-17-39(34)49)40-20-32(26-52-40)41(50)45-36-24-48(38-7-3-2-5-33(36)38)23-30-14-12-28(21-43)13-15-30/h2-20,24-26H,22-23H2,1H3,(H,45,50)(H,46,51)
InChIKeyGKQZSCAHWNEGQX-UHFFFAOYSA-N
XLogP8.43
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide (CID 129203134) is N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide is Cc1ccc(Cn2cc(NC(=O)c3cccnn3)c3cc(-c4cc(C(=O)Nc5cn(Cc6ccc(C#N)cc6)c6ccccc56)co4)ccc32)cc1.
What is the InChIKey of N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide?
The InChIKey is GKQZSCAHWNEGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N7O3/c1-27-8-10-29(11-9-27)22-49-25-37(46-42(51)35-6-4-18-44-47-35)34-19-31(16-17-39(34)49)40-20-32(26-52-40)41(50)45-36-24-48(38-7-3-2-5-33(36)38)23-30-14-12-28(21-43)13-15-30/h2-20,24-26H,22-23H2,1H3,(H,45,50)(H,46,51).
What are the key properties of N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide?
N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide has a molecular weight of 681.76 g/mol, XLogP of 8.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[1-[(4-cyanophenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]-1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 129203134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).