4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

C27H21N3O6 — CID 18724926

IUPAC4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=C/c2cn(C(C)C(=O)OC)c3ccccc23)C(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C27H21N3O6/c1-15-21(13-18-14-29(16(2)27(35)36-4)22-8-6-5-7-20(18)22)24(31)30(25(32)23(15)28-3)19-11-9-17(10-12-19)26(33)34/h5-14,16H,1-2,4H3,(H,33,34)/b21-13-
InChIKeyJJDDLBMXXBCWPD-BKUYFWCQSA-N
MW483.48 g/mol
LogP4.22
Rot. Bonds5

About 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (PubChem CID 18724926) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
PubChem CID18724926
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=C/c2cn(C(C)C(=O)OC)c3ccccc23)C(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C27H21N3O6/c1-15-21(13-18-14-29(16(2)27(35)36-4)22-8-6-5-7-20(18)22)24(31)30(25(32)23(15)28-3)19-11-9-17(10-12-19)26(33)34/h5-14,16H,1-2,4H3,(H,33,34)/b21-13-
InChIKeyJJDDLBMXXBCWPD-BKUYFWCQSA-N
XLogP4.22
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 59870408
4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 91132197
4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 18724914
methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate
CID 20646419
(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid
CID 7341644
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 18724931
methyl 2-(3-methoxyindol-1-yl)propanoate
CID 162779328
methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate
CID 126301973
methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4023764
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The IUPAC name of 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (CID 18724926) is 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The canonical SMILES for 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is [C-]#[N+]C1=C(C)/C(=C/c2cn(C(C)C(=O)OC)c3ccccc23)C(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The InChIKey is JJDDLBMXXBCWPD-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-15-21(13-18-14-29(16(2)27(35)36-4)22-8-6-5-7-20(18)22)24(31)30(25(32)23(15)28-3)19-11-9-17(10-12-19)26(33)34/h5-14,16H,1-2,4H3,(H,33,34)/b21-13-.
What are the key properties of 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid has a molecular weight of 483.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is sourced from PubChem (CID 18724926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).