N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

C27H24N4O2 — CID 3834315

IUPACN-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Cn1cc(C=NNC(=O)C2CC2c2ccccc2)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C27H24N4O2/c32-26(29-21-11-5-2-6-12-21)18-31-17-20(22-13-7-8-14-25(22)31)16-28-30-27(33)24-15-23(24)19-9-3-1-4-10-19/h1-14,16-17,23-24H,15,18H2,(H,29,32)(H,30,33)
InChIKeyATGGWOFHSASMKH-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.53
Rot. Bonds7

About N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 3834315) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID3834315
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC NameN-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Cn1cc(C=NNC(=O)C2CC2c2ccccc2)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C27H24N4O2/c32-26(29-21-11-5-2-6-12-21)18-31-17-20(22-13-7-8-14-25(22)31)16-28-30-27(33)24-15-23(24)19-9-3-1-4-10-19/h1-14,16-17,23-24H,15,18H2,(H,29,32)(H,30,33)
InChIKeyATGGWOFHSASMKH-UHFFFAOYSA-N
XLogP4.53
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6577818
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 3582277
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3309799
trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6577123
N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide
CID 3143612
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
2-[3-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126106352
N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide
CID 3958131
(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40553633
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 3834315) is N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(Cn1cc(C=NNC(=O)C2CC2c2ccccc2)c2ccccc21)Nc1ccccc1.
What is the InChIKey of N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ATGGWOFHSASMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c32-26(29-21-11-5-2-6-12-21)18-31-17-20(22-13-7-8-14-25(22)31)16-28-30-27(33)24-15-23(24)19-9-3-1-4-10-19/h1-14,16-17,23-24H,15,18H2,(H,29,32)(H,30,33).
What are the key properties of N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 3834315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).