N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide

C18H24ClN3O — CID 171854957

IUPACN-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide
SMILESCCCC(=O)NCCCN1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C18H24ClN3O/c1-2-4-18(23)20-8-3-9-22-10-7-14-15-11-13(19)5-6-16(15)21-17(14)12-22/h5-6,11,21H,2-4,7-10,12H2,1H3,(H,20,23)
InChIKeyAUJJZIKBHNXABX-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.49
Rot. Bonds6

About N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide

N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide (PubChem CID 171854957) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide.

Molecular Properties

Compound NameN-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide
PubChem CID171854957
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC NameN-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide
SMILESCCCC(=O)NCCCN1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C18H24ClN3O/c1-2-4-18(23)20-8-3-9-22-10-7-14-15-11-13(19)5-6-16(15)21-17(14)12-22/h5-6,11,21H,2-4,7-10,12H2,1H3,(H,20,23)
InChIKeyAUJJZIKBHNXABX-UHFFFAOYSA-N
XLogP3.49
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide?
The IUPAC name of N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide (CID 171854957) is N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide.
What is the SMILES notation for N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide?
The canonical SMILES for N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide is CCCC(=O)NCCCN1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide?
The InChIKey is AUJJZIKBHNXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-2-4-18(23)20-8-3-9-22-10-7-14-15-11-13(19)5-6-16(15)21-17(14)12-22/h5-6,11,21H,2-4,7-10,12H2,1H3,(H,20,23).
What are the key properties of N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide?
N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide has a molecular weight of 333.86 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide is sourced from PubChem (CID 171854957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).