N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide

C41H32Cl2N6O3 — CID 166823052

IUPACN-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3cnnc(C(O)Nc4cn(Cc5ccc(Cl)cc5)c5ccccc45)c3)cc12
InChIInChI=1S/C41H32Cl2N6O3/c1-25-32(16-17-52-25)40(50)45-37-24-49(22-27-8-13-31(43)14-9-27)39-15-10-28(18-34(37)39)29-19-35(47-44-20-29)41(51)46-36-23-48(38-5-3-2-4-33(36)38)21-26-6-11-30(42)12-7-26/h2-20,23-24,41,46,51H,21-22H2,1H3,(H,45,50)
InChIKeyWRYUUWODPDWIKW-UHFFFAOYSA-N
MW727.65 g/mol
LogP9.71
Rot. Bonds10

About N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide (PubChem CID 166823052) has the molecular formula C41H32Cl2N6O3 and a molecular weight of 727.65 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide
PubChem CID166823052
Molecular FormulaC41H32Cl2N6O3
Molecular Weight727.65 g/mol
Exact Mass726.19
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3cnnc(C(O)Nc4cn(Cc5ccc(Cl)cc5)c5ccccc45)c3)cc12
InChIInChI=1S/C41H32Cl2N6O3/c1-25-32(16-17-52-25)40(50)45-37-24-49(22-27-8-13-31(43)14-9-27)39-15-10-28(18-34(37)39)29-19-35(47-44-20-29)41(51)46-36-23-48(38-5-3-2-4-33(36)38)21-26-6-11-30(42)12-7-26/h2-20,23-24,41,46,51H,21-22H2,1H3,(H,45,50)
InChIKeyWRYUUWODPDWIKW-UHFFFAOYSA-N
XLogP9.71
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.65
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide
CID 166823047
4-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]thiophene-3-carboxamide;3-chloro-N-[1-[(4-methylphenyl)methyl]indol-3-yl]thiophene-2-carboxamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1,3-oxazole-5-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1,2-thiazole-3-carboxamide
CID 158173835
N-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118335610
N-[1-[(4-methylphenyl)methyl]indol-3-yl]thiophene-2-carboxamide
CID 118463358
[1-[(4-chlorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 955150
N-(2-carbamothioyl-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 64915208
2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide
CID 174159475
3-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]thiophene-2-carboxamide
CID 118463369
N-(2-bromo-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 81271612
2-[(1-benzylindole-3-carbonyl)amino]propanediamide
CID 31404077
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
N-(2-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 5303659

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide (CID 166823052) is N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3cnnc(C(O)Nc4cn(Cc5ccc(Cl)cc5)c5ccccc45)c3)cc12.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide?
The InChIKey is WRYUUWODPDWIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32Cl2N6O3/c1-25-32(16-17-52-25)40(50)45-37-24-49(22-27-8-13-31(43)14-9-27)39-15-10-28(18-34(37)39)29-19-35(47-44-20-29)41(51)46-36-23-48(38-5-3-2-4-33(36)38)21-26-6-11-30(42)12-7-26/h2-20,23-24,41,46,51H,21-22H2,1H3,(H,45,50).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide has a molecular weight of 727.65 g/mol, XLogP of 9.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-5-[6-[[[1-[(4-chlorophenyl)methyl]indol-3-yl]amino]-hydroxymethyl]pyridazin-4-yl]indol-3-yl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 166823052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).