1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide

C29H28N4O2 — CID 44534338

IUPAC1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide
SMILESCOc1cc(NCCCNC(=O)c2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C29H28N4O2/c1-35-27-18-28(32-25-14-7-5-13-23(25)27)30-16-9-17-31-29(34)24-20-33(19-21-10-3-2-4-11-21)26-15-8-6-12-22(24)26/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,30,32)(H,31,34)
InChIKeyONQYTTZAOCYNOE-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.48
Rot. Bonds9

About 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide

1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide (PubChem CID 44534338) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide
PubChem CID44534338
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide
SMILESCOc1cc(NCCCNC(=O)c2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C29H28N4O2/c1-35-27-18-28(32-25-14-7-5-13-23(25)27)30-16-9-17-31-29(34)24-20-33(19-21-10-3-2-4-11-21)26-15-8-6-12-22(24)26/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,30,32)(H,31,34)
InChIKeyONQYTTZAOCYNOE-UHFFFAOYSA-N
XLogP5.48
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide (CID 44534338) is 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide is COc1cc(NCCCNC(=O)c2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12.
What is the InChIKey of 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide?
The InChIKey is ONQYTTZAOCYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-35-27-18-28(32-25-14-7-5-13-23(25)27)30-16-9-17-31-29(34)24-20-33(19-21-10-3-2-4-11-21)26-15-8-6-12-22(24)26/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,30,32)(H,31,34).
What are the key properties of 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide?
1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide is sourced from PubChem (CID 44534338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).