N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide

C25H22ClFN4O — CID 46283009

IUPACN-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
SMILESCc1c(Cl)cccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccccc1F
InChIInChI=1S/C25H22ClFN4O/c1-16-20(26)9-6-12-22(16)30-25(31-24(32)19-8-2-4-10-21(19)27)28-14-13-17-15-29-23-11-5-3-7-18(17)23/h2-12,15,29H,13-14H2,1H3,(H2,28,30,31,32)
InChIKeyAREDKDORRNZUNU-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.71
Rot. Bonds5

About N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide

N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide (PubChem CID 46283009) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
PubChem CID46283009
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC NameN-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
SMILESCc1c(Cl)cccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccccc1F
InChIInChI=1S/C25H22ClFN4O/c1-16-20(26)9-6-12-22(16)30-25(31-24(32)19-8-2-4-10-21(19)27)28-14-13-17-15-29-23-11-5-3-7-18(17)23/h2-12,15,29H,13-14H2,1H3,(H2,28,30,31,32)
InChIKeyAREDKDORRNZUNU-UHFFFAOYSA-N
XLogP5.71
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
CID 46283013
2-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283125
N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
CID 46282960
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283061
4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283100
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
CID 53209650
3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283107
N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
CID 46282934
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 46283082
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282742

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
The IUPAC name of N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide (CID 46283009) is N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide.
What is the SMILES notation for N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
The canonical SMILES for N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide is Cc1c(Cl)cccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccccc1F.
What is the InChIKey of N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
The InChIKey is AREDKDORRNZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c1-16-20(26)9-6-12-22(16)30-25(31-24(32)19-8-2-4-10-21(19)27)28-14-13-17-15-29-23-11-5-3-7-18(17)23/h2-12,15,29H,13-14H2,1H3,(H2,28,30,31,32).
What are the key properties of N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide has a molecular weight of 448.93 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide is sourced from PubChem (CID 46283009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).