N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide

C22H25N5O2 — CID 137272189

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide
SMILESCC(C)Oc1ccc(C2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)NN2)cc1
InChIInChI=1S/C22H25N5O2/c1-14(2)29-17-9-7-15(8-10-17)20-11-21(26-25-20)22(28)27-24-13-16-12-23-19-6-4-3-5-18(16)19/h3-10,12-14,20-21,23,25-26H,11H2,1-2H3,(H,27,28)/b24-13+
InChIKeyRCOUNONIYLDSLZ-ZMOGYAJESA-N
MW391.48 g/mol
LogP3.01
Rot. Bonds6

About N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide

N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide (PubChem CID 137272189) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide
PubChem CID137272189
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide
SMILESCC(C)Oc1ccc(C2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)NN2)cc1
InChIInChI=1S/C22H25N5O2/c1-14(2)29-17-9-7-15(8-10-17)20-11-21(26-25-20)22(28)27-24-13-16-12-23-19-6-4-3-5-18(16)19/h3-10,12-14,20-21,23,25-26H,11H2,1-2H3,(H,27,28)/b24-13+
InChIKeyRCOUNONIYLDSLZ-ZMOGYAJESA-N
XLogP3.01
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
CID 137265109
5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
CID 137263748
5-[3-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
CID 137270085
N-(1H-indol-3-ylmethylideneamino)-2-propan-2-yloxybenzamide
CID 5001701
N-(1H-indol-3-ylmethylideneamino)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 1390898
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenylpyrazolidine-3-carboxamide
CID 178189290
2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135805050
5-bromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 136843557
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766218
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 136774398
2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135684745

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide (CID 137272189) is N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide is CC(C)Oc1ccc(C2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)NN2)cc1.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide?
The InChIKey is RCOUNONIYLDSLZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14(2)29-17-9-7-15(8-10-17)20-11-21(26-25-20)22(28)27-24-13-16-12-23-19-6-4-3-5-18(16)19/h3-10,12-14,20-21,23,25-26H,11H2,1-2H3,(H,27,28)/b24-13+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide?
N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-5-(4-propan-2-yloxyphenyl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 137272189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).