N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide

C26H24ClN3O2 — CID 6878086

IUPACN-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C26H24ClN3O2/c1-2-3-15-32-21-12-9-18(10-13-21)17-28-30-26(31)25-24(19-7-5-4-6-8-19)22-16-20(27)11-14-23(22)29-25/h4-14,16-17,29H,2-3,15H2,1H3,(H,30,31)/b28-17+
InChIKeyORUXTMQIUNDURC-OGLMXYFKSA-N
MW445.95 g/mol
LogP6.43
Rot. Bonds8

About N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide

N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide (PubChem CID 6878086) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide
PubChem CID6878086
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC NameN-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C26H24ClN3O2/c1-2-3-15-32-21-12-9-18(10-13-21)17-28-30-26(31)25-24(19-7-5-4-6-8-19)22-16-20(27)11-14-23(22)29-25/h4-14,16-17,29H,2-3,15H2,1H3,(H,30,31)/b28-17+
InChIKeyORUXTMQIUNDURC-OGLMXYFKSA-N
XLogP6.43
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 70119737
N-[(4-chlorophenyl)methylideneamino]-5-nitro-3-phenyl-1H-indole-2-carboxamide
CID 4309657
[4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126401619
N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide
CID 6878137
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126401329
5-bromo-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 135517136
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399024
5-bromo-N-[(E)-(4-cyanophenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 10203805
N-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 70130221
N-[(E)-(3-chlorophenyl)methylideneamino]-5-nitro-3-phenyl-1H-indole-2-carboxamide
CID 10295546
[4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126402183
N-[(4-iodophenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 70159294

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide (CID 6878086) is N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide is CCCCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide?
The InChIKey is ORUXTMQIUNDURC-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-2-3-15-32-21-12-9-18(10-13-21)17-28-30-26(31)25-24(19-7-5-4-6-8-19)22-16-20(27)11-14-23(22)29-25/h4-14,16-17,29H,2-3,15H2,1H3,(H,30,31)/b28-17+.
What are the key properties of N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide?
N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 6878086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).