4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

C27H23N3O4 — CID 126413821

IUPAC4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
SMILESCc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23N3O4/c1-15-21(13-28-30-25(31)23-18-10-11-19(12-18)24(23)26(30)32)20-4-2-3-5-22(20)29(15)14-16-6-8-17(9-7-16)27(33)34/h2-11,13,18-19,23-24H,12,14H2,1H3,(H,33,34)/t18-,19-,23-,24+/m0/s1
InChIKeyVNDWVTCLPRIKAY-CVKIWWORSA-N
MW453.50 g/mol
LogP3.84
Rot. Bonds5

About 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (PubChem CID 126413821) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
PubChem CID126413821
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
SMILESCc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23N3O4/c1-15-21(13-28-30-25(31)23-18-10-11-19(12-18)24(23)26(30)32)20-4-2-3-5-22(20)29(15)14-16-6-8-17(9-7-16)27(33)34/h2-11,13,18-19,23-24H,12,14H2,1H3,(H,33,34)/t18-,19-,23-,24+/m0/s1
InChIKeyVNDWVTCLPRIKAY-CVKIWWORSA-N
XLogP3.84
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3936521
4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3945664
(1R,2S,6R,7R)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124920533
(1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51689577
4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5204586
4-[[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 3962266
(1R,2S,6S,7R)-4-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126179695
4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126309921
(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124533632
(1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414334
4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 142911167
4-[[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126412688

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (CID 126413821) is 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is Cc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
The InChIKey is VNDWVTCLPRIKAY-CVKIWWORSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-15-21(13-28-30-25(31)23-18-10-11-19(12-18)24(23)26(30)32)20-4-2-3-5-22(20)29(15)14-16-6-8-17(9-7-16)27(33)34/h2-11,13,18-19,23-24H,12,14H2,1H3,(H,33,34)/t18-,19-,23-,24+/m0/s1.
What are the key properties of 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid has a molecular weight of 453.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126413821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).