ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate

C22H25N5O4 — CID 71450119

IUPACethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc(N(C)C)cc3)ccc2[nH]1
InChIInChI=1S/C22H25N5O4/c1-4-31-21(29)19-12-14-11-16(7-10-18(14)26-19)24-20(28)13-23-22(30)25-15-5-8-17(9-6-15)27(2)3/h5-12,26H,4,13H2,1-3H3,(H,24,28)(H2,23,25,30)
InChIKeyWWHDWIFHFMJIBO-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.17
Rot. Bonds7

About ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 71450119) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID71450119
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nameethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc(N(C)C)cc3)ccc2[nH]1
InChIInChI=1S/C22H25N5O4/c1-4-31-21(29)19-12-14-11-16(7-10-18(14)26-19)24-20(28)13-23-22(30)25-15-5-8-17(9-6-15)27(2)3/h5-12,26H,4,13H2,1-3H3,(H,24,28)(H2,23,25,30)
InChIKeyWWHDWIFHFMJIBO-UHFFFAOYSA-N
XLogP3.17
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate 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 ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate (CID 71450119) is ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc(N(C)C)cc3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is WWHDWIFHFMJIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-31-21(29)19-12-14-11-16(7-10-18(14)26-19)24-20(28)13-23-22(30)25-15-5-8-17(9-6-15)27(2)3/h5-12,26H,4,13H2,1-3H3,(H,24,28)(H2,23,25,30).
What are the key properties of ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 71450119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).