5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide

C22H23N5O3 — CID 142877505

IUPAC5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide
SMILESC=c1cc(C=O)[nH]/c1=C/C=C(\C)NC(=O)c1cc2cc(C(=O)NCCN)ccc2[nH]1
InChIInChI=1S/C22H23N5O3/c1-13-9-17(12-28)26-18(13)5-3-14(2)25-22(30)20-11-16-10-15(4-6-19(16)27-20)21(29)24-8-7-23/h3-6,9-12,26-27H,1,7-8,23H2,2H3,(H,24,29)(H,25,30)/b14-3+,18-5+
InChIKeyWTZLKVKVJHTUBH-AIAVBERISA-N
MW405.46 g/mol
LogP0.52
Rot. Bonds7

About 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide

5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 142877505) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide
PubChem CID142877505
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide
SMILESC=c1cc(C=O)[nH]/c1=C/C=C(\C)NC(=O)c1cc2cc(C(=O)NCCN)ccc2[nH]1
InChIInChI=1S/C22H23N5O3/c1-13-9-17(12-28)26-18(13)5-3-14(2)25-22(30)20-11-16-10-15(4-6-19(16)27-20)21(29)24-8-7-23/h3-6,9-12,26-27H,1,7-8,23H2,2H3,(H,24,29)(H,25,30)/b14-3+,18-5+
InChIKeyWTZLKVKVJHTUBH-AIAVBERISA-N
XLogP0.52
TPSA132.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide 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 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide (CID 142877505) is 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide is C=c1cc(C=O)[nH]/c1=C/C=C(\C)NC(=O)c1cc2cc(C(=O)NCCN)ccc2[nH]1.
What is the InChIKey of 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is WTZLKVKVJHTUBH-AIAVBERISA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-9-17(12-28)26-18(13)5-3-14(2)25-22(30)20-11-16-10-15(4-6-19(16)27-20)21(29)24-8-7-23/h3-6,9-12,26-27H,1,7-8,23H2,2H3,(H,24,29)(H,25,30)/b14-3+,18-5+.
What are the key properties of 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide?
5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 405.46 g/mol, XLogP of 0.52, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 142877505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).