4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide

C25H28N6O — CID 154501031

IUPAC4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide
SMILESCCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(C(=CN)/C=N/C)cc34)cccc21
InChIInChI=1S/C25H28N6O/c1-3-4-9-28-25(32)31-10-8-21-17(6-5-7-23(21)31)11-19-16-30-24-22(19)12-18(15-29-24)20(13-26)14-27-2/h5-8,10,12-16H,3-4,9,11,26H2,1-2H3,(H,28,32)(H,29,30)/b20-13?,27-14+
InChIKeyIZLUCSXQYKBGRB-JAQSJVPVSA-N
MW428.54 g/mol
LogP4.47
Rot. Bonds7

About 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide

4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide (PubChem CID 154501031) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide.

Molecular Properties

Compound Name4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide
PubChem CID154501031
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide
SMILESCCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(C(=CN)/C=N/C)cc34)cccc21
InChIInChI=1S/C25H28N6O/c1-3-4-9-28-25(32)31-10-8-21-17(6-5-7-23(21)31)11-19-16-30-24-22(19)12-18(15-29-24)20(13-26)14-27-2/h5-8,10,12-16H,3-4,9,11,26H2,1-2H3,(H,28,32)(H,29,30)/b20-13?,27-14+
InChIKeyIZLUCSXQYKBGRB-JAQSJVPVSA-N
XLogP4.47
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide with MolForge

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Related Compounds

N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide
CID 58086855
N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide
CID 58087653
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 162588048
3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 165464603
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
CID 76663370
N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide
CID 59593316
N-butyl-3-formylindole-1-carboxamide
CID 165356869
2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine
CID 163874957
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)acetamide
CID 66414448
N-butyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carboxamide
CID 610516
N-[3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;methane
CID 162248609
N-butyl-2-naphthalen-1-ylacetamide
CID 56993604

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide?
The IUPAC name of 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide (CID 154501031) is 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide.
What is the SMILES notation for 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide?
The canonical SMILES for 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide is CCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(C(=CN)/C=N/C)cc34)cccc21.
What is the InChIKey of 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide?
The InChIKey is IZLUCSXQYKBGRB-JAQSJVPVSA-N. The full InChI is InChI=1S/C25H28N6O/c1-3-4-9-28-25(32)31-10-8-21-17(6-5-7-23(21)31)11-19-16-30-24-22(19)12-18(15-29-24)20(13-26)14-27-2/h5-8,10,12-16H,3-4,9,11,26H2,1-2H3,(H,28,32)(H,29,30)/b20-13?,27-14+.
What are the key properties of 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide?
4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide is sourced from PubChem (CID 154501031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).