trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide

C23H25N3O — CID 135766222

IUPACtrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H25N3O/c1-23(2,3)17-10-8-15(9-11-17)19-12-20(19)22(27)26-25-14-16-13-24-21-7-5-4-6-18(16)21/h4-11,13-14,19-20,24H,12H2,1-3H3,(H,26,27)/b25-14+/t19-,20+/m1/s1
InChIKeyTYVDUVPTMGWEIJ-IKFBJYTDSA-N
MW359.47 g/mol
LogP4.72
Rot. Bonds4

About trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide (PubChem CID 135766222) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
PubChem CID135766222
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H25N3O/c1-23(2,3)17-10-8-15(9-11-17)19-12-20(19)22(27)26-25-14-16-13-24-21-7-5-4-6-18(16)21/h4-11,13-14,19-20,24H,12H2,1-3H3,(H,26,27)/b25-14+/t19-,20+/m1/s1
InChIKeyTYVDUVPTMGWEIJ-IKFBJYTDSA-N
XLogP4.72
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
trans-(1R,2R)-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135733485
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide
CID 7332037
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135805050
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619509

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide (CID 135766222) is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide?
The InChIKey is TYVDUVPTMGWEIJ-IKFBJYTDSA-N. The full InChI is InChI=1S/C23H25N3O/c1-23(2,3)17-10-8-15(9-11-17)19-12-20(19)22(27)26-25-14-16-13-24-21-7-5-4-6-18(16)21/h4-11,13-14,19-20,24H,12H2,1-3H3,(H,26,27)/b25-14+/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 135766222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).