N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide

C30H27N3O3 — CID 92651209

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c2ccccc21)NC[C@@H]1CCCO1
InChIInChI=1S/C30H27N3O3/c34-29(31-18-23-11-8-16-36-23)20-32-19-21(24-12-4-6-14-27(24)32)17-26-25-13-5-7-15-28(25)33(30(26)35)22-9-2-1-3-10-22/h1-7,9-10,12-15,17,19,23H,8,11,16,18,20H2,(H,31,34)/b26-17+/t23-/m0/s1
InChIKeyOZRUZHMZVCPTQT-OINMWHHXSA-N
MW477.56 g/mol
LogP5.16
Rot. Bonds6

About N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide

N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 92651209) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
PubChem CID92651209
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c2ccccc21)NC[C@@H]1CCCO1
InChIInChI=1S/C30H27N3O3/c34-29(31-18-23-11-8-16-36-23)20-32-19-21(24-12-4-6-14-27(24)32)17-26-25-13-5-7-15-28(25)33(30(26)35)22-9-2-1-3-10-22/h1-7,9-10,12-15,17,19,23H,8,11,16,18,20H2,(H,31,34)/b26-17+/t23-/m0/s1
InChIKeyOZRUZHMZVCPTQT-OINMWHHXSA-N
XLogP5.16
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-2-[3-[(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 3455960
2-[3-[(Z)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126132110
2-[3-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41140881
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126130798
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
N-[[(2R)-oxolan-2-yl]methyl]-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126137201
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126148931
2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2939717
2-(3-cyanoindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2912319
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292420
2-[3-(cyclopropanecarbonyl)indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 963184

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide (CID 92651209) is N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide is O=C(Cn1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c2ccccc21)NC[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is OZRUZHMZVCPTQT-OINMWHHXSA-N. The full InChI is InChI=1S/C30H27N3O3/c34-29(31-18-23-11-8-16-36-23)20-32-19-21(24-12-4-6-14-27(24)32)17-26-25-13-5-7-15-28(25)33(30(26)35)22-9-2-1-3-10-22/h1-7,9-10,12-15,17,19,23H,8,11,16,18,20H2,(H,31,34)/b26-17+/t23-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 477.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 92651209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).