2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid

C29H30N4O11 — CID 68559624

IUPAC2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(OC(=O)NCC(=O)O)cc(OC(=O)NCC(=O)O)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C29H30N4O11/c1-32(2)7-4-8-33-15-16(19-10-17(41-3)5-6-20(19)33)9-23-27(38)26-21(43-23)11-18(42-28(39)30-13-24(34)35)12-22(26)44-29(40)31-14-25(36)37/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3,(H,30,39)(H,31,40)(H,34,35)(H,36,37)
InChIKeyHOWPOALEEFGSLI-UHFFFAOYSA-N
MW610.58 g/mol
LogP2.56
Rot. Bonds12

About 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid

2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid (PubChem CID 68559624) has the molecular formula C29H30N4O11 and a molecular weight of 610.58 g/mol. Its IUPAC name is 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid
PubChem CID68559624
Molecular FormulaC29H30N4O11
Molecular Weight610.58 g/mol
Exact Mass610.19
IUPAC Name2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(OC(=O)NCC(=O)O)cc(OC(=O)NCC(=O)O)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C29H30N4O11/c1-32(2)7-4-8-33-15-16(19-10-17(41-3)5-6-20(19)33)9-23-27(38)26-21(43-23)11-18(42-28(39)30-13-24(34)35)12-22(26)44-29(40)31-14-25(36)37/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3,(H,30,39)(H,31,40)(H,34,35)(H,36,37)
InChIKeyHOWPOALEEFGSLI-UHFFFAOYSA-N
XLogP2.56
TPSA194.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid (CID 68559624) is 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid is COc1ccc2c(c1)c(C=C1Oc3cc(OC(=O)NCC(=O)O)cc(OC(=O)NCC(=O)O)c3C1=O)cn2CCCN(C)C.
What is the InChIKey of 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid?
The InChIKey is HOWPOALEEFGSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O11/c1-32(2)7-4-8-33-15-16(19-10-17(41-3)5-6-20(19)33)9-23-27(38)26-21(43-23)11-18(42-28(39)30-13-24(34)35)12-22(26)44-29(40)31-14-25(36)37/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3,(H,30,39)(H,31,40)(H,34,35)(H,36,37).
What are the key properties of 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid?
2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid has a molecular weight of 610.58 g/mol, XLogP of 2.56, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 68559624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).