5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide

C23H27N5O2 — CID 137263748

IUPAC5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
SMILESCCCCOc1ccccc1C1CC(C(=O)N/N=C/c2c[nH]c3ccccc23)NN1
InChIInChI=1S/C23H27N5O2/c1-2-3-12-30-22-11-7-5-9-18(22)20-13-21(27-26-20)23(29)28-25-15-16-14-24-19-10-6-4-8-17(16)19/h4-11,14-15,20-21,24,26-27H,2-3,12-13H2,1H3,(H,28,29)/b25-15+
InChIKeyXKLLIJCZNWZUFY-MFKUBSTISA-N
MW405.50 g/mol
LogP3.40
Rot. Bonds8

About 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide

5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide (PubChem CID 137263748) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
PubChem CID137263748
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
SMILESCCCCOc1ccccc1C1CC(C(=O)N/N=C/c2c[nH]c3ccccc23)NN1
InChIInChI=1S/C23H27N5O2/c1-2-3-12-30-22-11-7-5-9-18(22)20-13-21(27-26-20)23(29)28-25-15-16-14-24-19-10-6-4-8-17(16)19/h4-11,14-15,20-21,24,26-27H,2-3,12-13H2,1H3,(H,28,29)/b25-15+
InChIKeyXKLLIJCZNWZUFY-MFKUBSTISA-N
XLogP3.40
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide
CID 137272189
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide
CID 137263386
5-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
CID 137265109
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
5-[3-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
CID 137270085
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-[(E)-(2-hydroxyphenyl)methylideneamino]-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 137257958
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4153907
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 136762097
2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
CID 135867861
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide
CID 137265671
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 136806694

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide?
The IUPAC name of 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide (CID 137263748) is 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide is CCCCOc1ccccc1C1CC(C(=O)N/N=C/c2c[nH]c3ccccc23)NN1.
What is the InChIKey of 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide?
The InChIKey is XKLLIJCZNWZUFY-MFKUBSTISA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-3-12-30-22-11-7-5-9-18(22)20-13-21(27-26-20)23(29)28-25-15-16-14-24-19-10-6-4-8-17(16)19/h4-11,14-15,20-21,24,26-27H,2-3,12-13H2,1H3,(H,28,29)/b25-15+.
What are the key properties of 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide?
5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide is sourced from PubChem (CID 137263748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).