3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid

C30H39ClN4O7S — CID 143637739

IUPAC3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid
SMILESCCN1C(=O)C(=C/C=C/C=C2/N(CCCN(CCCS(=O)(=O)O)C(=O)CCl)c3ccccc3C2(C)C)C(=O)N(CC)C1=O
InChIInChI=1S/C30H39ClN4O7S/c1-5-33-27(37)22(28(38)34(6-2)29(33)39)13-7-10-16-25-30(3,4)23-14-8-9-15-24(23)35(25)19-11-17-32(26(36)21-31)18-12-20-43(40,41)42/h7-10,13-16H,5-6,11-12,17-21H2,1-4H3,(H,40,41,42)/b10-7+,25-16+
InChIKeyPPARIQOJCVEFGX-QQBFNENRSA-N
MW635.18 g/mol
LogP3.72
Rot. Bonds13

About 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid

3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid (PubChem CID 143637739) has the molecular formula C30H39ClN4O7S and a molecular weight of 635.18 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid
PubChem CID143637739
Molecular FormulaC30H39ClN4O7S
Molecular Weight635.18 g/mol
Exact Mass634.22
IUPAC Name3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid
SMILESCCN1C(=O)C(=C/C=C/C=C2/N(CCCN(CCCS(=O)(=O)O)C(=O)CCl)c3ccccc3C2(C)C)C(=O)N(CC)C1=O
InChIInChI=1S/C30H39ClN4O7S/c1-5-33-27(37)22(28(38)34(6-2)29(33)39)13-7-10-16-25-30(3,4)23-14-8-9-15-24(23)35(25)19-11-17-32(26(36)21-31)18-12-20-43(40,41)42/h7-10,13-16H,5-6,11-12,17-21H2,1-4H3,(H,40,41,42)/b10-7+,25-16+
InChIKeyPPARIQOJCVEFGX-QQBFNENRSA-N
XLogP3.72
TPSA135.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 58625612
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
4-[2-[5-[1-(3-aminopropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 147355880
3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 91190912
(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
CID 89211871
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 20611931
[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium
CID 143373418
3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 91050775
2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]methyl-methylamino]acetic acid
CID 160898591
3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 142081905

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid (CID 143637739) is 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid is CCN1C(=O)C(=C/C=C/C=C2/N(CCCN(CCCS(=O)(=O)O)C(=O)CCl)c3ccccc3C2(C)C)C(=O)N(CC)C1=O.
What is the InChIKey of 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid?
The InChIKey is PPARIQOJCVEFGX-QQBFNENRSA-N. The full InChI is InChI=1S/C30H39ClN4O7S/c1-5-33-27(37)22(28(38)34(6-2)29(33)39)13-7-10-16-25-30(3,4)23-14-8-9-15-24(23)35(25)19-11-17-32(26(36)21-31)18-12-20-43(40,41)42/h7-10,13-16H,5-6,11-12,17-21H2,1-4H3,(H,40,41,42)/b10-7+,25-16+.
What are the key properties of 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid?
3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid has a molecular weight of 635.18 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 143637739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).