4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline

C54H36Cl2N10O — CID 157494878

IUPAC4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline
SMILESCOc1ccc(Cn2nc(-c3nc4c(Cl)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.Clc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C31H22ClN5O.C23H14ClN5/c1-38-22-12-9-19(10-13-22)18-37-28-14-11-20(25-17-33-16-21-5-2-3-6-23(21)25)15-24(28)29(36-37)31-34-27-8-4-7-26(32)30(27)35-31;24-18-6-3-7-20-22(18)27-23(26-20)21-16-10-13(8-9-19(16)28-29-21)17-12-25-11-14-4-1-2-5-15(14)17/h2-17H,18H2,1H3,(H,34,35);1-12H,(H,26,27)(H,28,29)
InChIKeyBXSBNZYALPOZJV-UHFFFAOYSA-N
MW911.86 g/mol
LogP13.48
Rot. Bonds7

About 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline

4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline (PubChem CID 157494878) has the molecular formula C54H36Cl2N10O and a molecular weight of 911.86 g/mol. Its IUPAC name is 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline
PubChem CID157494878
Molecular FormulaC54H36Cl2N10O
Molecular Weight911.86 g/mol
Exact Mass910.25
IUPAC Name4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline
SMILESCOc1ccc(Cn2nc(-c3nc4c(Cl)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.Clc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C31H22ClN5O.C23H14ClN5/c1-38-22-12-9-19(10-13-22)18-37-28-14-11-20(25-17-33-16-21-5-2-3-6-23(21)25)15-24(28)29(36-37)31-34-27-8-4-7-26(32)30(27)35-31;24-18-6-3-7-20-22(18)27-23(26-20)21-16-10-13(8-9-19(16)28-29-21)17-12-25-11-14-4-1-2-5-15(14)17/h2-17H,18H2,1H3,(H,34,35);1-12H,(H,26,27)(H,28,29)
InChIKeyBXSBNZYALPOZJV-UHFFFAOYSA-N
XLogP13.48
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.86
LogP ≤ 513.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline with MolForge

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Related Compounds

1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indole;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-4-yl)indole;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-5-yl)indole;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2H-pyrrol-4-yl)indole;1-butyl-5-[[4-[(2,3-dimethylimidazol-4-yl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 159343248
1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-4-yl)indole;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-5-yl)indole;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2H-pyrrol-4-yl)indole;1-butyl-5-[[4-[(2,3-dimethylimidazol-4-yl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 160450569
4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-(1H-indazol-6-yl)-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine
CID 161664722
4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-(trifluoromethyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-4-amine
CID 162266347
N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 18437739
7-chloro-5-(1H-indazol-5-yl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidine
CID 90104707
N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine
CID 91276720
1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine
CID 135685728
3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole
CID 135685729
N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine
CID 135685730
3-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methylquinoline
CID 135685731
N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 135685733

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline?
The IUPAC name of 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline (CID 157494878) is 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline?
The canonical SMILES for 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline is COc1ccc(Cn2nc(-c3nc4c(Cl)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.Clc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline?
The InChIKey is BXSBNZYALPOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN5O.C23H14ClN5/c1-38-22-12-9-19(10-13-22)18-37-28-14-11-20(25-17-33-16-21-5-2-3-6-23(21)25)15-24(28)29(36-37)31-34-27-8-4-7-26(32)30(27)35-31;24-18-6-3-7-20-22(18)27-23(26-20)21-16-10-13(8-9-19(16)28-29-21)17-12-25-11-14-4-1-2-5-15(14)17/h2-17H,18H2,1H3,(H,34,35);1-12H,(H,26,27)(H,28,29).
What are the key properties of 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline?
4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline has a molecular weight of 911.86 g/mol, XLogP of 13.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;4-[3-(4-chloro-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline is sourced from PubChem (CID 157494878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).