3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide

C25H31N5O3 — CID 135422347

IUPAC3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c(O)[nH]c2c1
InChIInChI=1S/C25H31N5O3/c1-5-26-24(32)18-7-12-21-22(25(33)28-23(21)15-18)16-27-19-8-10-20(11-9-19)30(17(2)31)14-6-13-29(3)4/h7-12,15-16,28,33H,5-6,13-14H2,1-4H3,(H,26,32)/b27-16+
InChIKeyWRERODJRUSNCTO-JVWAILMASA-N
MW449.56 g/mol
LogP3.68
Rot. Bonds9

About 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide

3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (PubChem CID 135422347) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
PubChem CID135422347
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c(O)[nH]c2c1
InChIInChI=1S/C25H31N5O3/c1-5-26-24(32)18-7-12-21-22(25(33)28-23(21)15-18)16-27-19-8-10-20(11-9-19)30(17(2)31)14-6-13-29(3)4/h7-12,15-16,28,33H,5-6,13-14H2,1-4H3,(H,26,32)/b27-16+
InChIKeyWRERODJRUSNCTO-JVWAILMASA-N
XLogP3.68
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The IUPAC name of 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (CID 135422347) is 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The canonical SMILES for 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is CCNC(=O)c1ccc2c(/C=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c(O)[nH]c2c1.
What is the InChIKey of 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The InChIKey is WRERODJRUSNCTO-JVWAILMASA-N. The full InChI is InChI=1S/C25H31N5O3/c1-5-26-24(32)18-7-12-21-22(25(33)28-23(21)15-18)16-27-19-8-10-20(11-9-19)30(17(2)31)14-6-13-29(3)4/h7-12,15-16,28,33H,5-6,13-14H2,1-4H3,(H,26,32)/b27-16+.
What are the key properties of 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is sourced from PubChem (CID 135422347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).