N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine

C29H20Cl2FN5 — CID 123839049

IUPACN-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine
SMILESC/C(=N\c1c[nH]c2c(-c3cccc4[nH]c(Nc5ccc(F)c(Cl)c5)nc34)cccc12)c1ccc(Cl)cc1
InChIInChI=1S/C29H20Cl2FN5/c1-16(17-8-10-18(30)11-9-17)34-26-15-33-27-20(4-2-6-22(26)27)21-5-3-7-25-28(21)37-29(36-25)35-19-12-13-24(32)23(31)14-19/h2-15,33H,1H3,(H2,35,36,37)/b34-16+
InChIKeyUGIGTFAEUKGWRR-AABVJFSESA-N
MW528.42 g/mol
LogP9.04
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine

N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine (PubChem CID 123839049) has the molecular formula C29H20Cl2FN5 and a molecular weight of 528.42 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine
PubChem CID123839049
Molecular FormulaC29H20Cl2FN5
Molecular Weight528.42 g/mol
Exact Mass527.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine
SMILESC/C(=N\c1c[nH]c2c(-c3cccc4[nH]c(Nc5ccc(F)c(Cl)c5)nc34)cccc12)c1ccc(Cl)cc1
InChIInChI=1S/C29H20Cl2FN5/c1-16(17-8-10-18(30)11-9-17)34-26-15-33-27-20(4-2-6-22(26)27)21-5-3-7-25-28(21)37-29(36-25)35-19-12-13-24(32)23(31)14-19/h2-15,33H,1H3,(H2,35,36,37)/b34-16+
InChIKeyUGIGTFAEUKGWRR-AABVJFSESA-N
XLogP9.04
TPSA68.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
(S)-3-(4-(3-Aminopyrrolidin-1-yl)-5-(4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-3-yl)-5-fluorobenzonitrile
CID 139392804
3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
CID 139392859
3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
CID 155792947
4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline
CID 164611621
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164627529
2-Benzyl-7-(4-fluorophenyl)-8-(pyridin-4-yl)-3,6-dihydroimidazo[4,5-e]indole
CID 9844915
N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-1H-benzo[d]imidazol-2-amine
CID 16743759
(4-Chlorophenyl)-[5-(3-chlorophenyl)imidazo[1,2-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine
CID 23388975
6-Chloro-3-[3-(4-chloro-benzyl)-5-phenyl-3h-imidazol-4-yl]-1h-indole
CID 25105771
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CID 44420143

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine (CID 123839049) is N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine is C/C(=N\c1c[nH]c2c(-c3cccc4[nH]c(Nc5ccc(F)c(Cl)c5)nc34)cccc12)c1ccc(Cl)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine?
The InChIKey is UGIGTFAEUKGWRR-AABVJFSESA-N. The full InChI is InChI=1S/C29H20Cl2FN5/c1-16(17-8-10-18(30)11-9-17)34-26-15-33-27-20(4-2-6-22(26)27)21-5-3-7-25-28(21)37-29(36-25)35-19-12-13-24(32)23(31)14-19/h2-15,33H,1H3,(H2,35,36,37)/b34-16+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine?
N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine has a molecular weight of 528.42 g/mol, XLogP of 9.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 123839049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).