8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

C17H21ClN4O2 — CID 87038727

IUPAC8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
SMILESCN(C)C(=O)CCNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C17H21ClN4O2/c1-21(2)16(23)5-7-19-17(24)22-8-6-15-13(10-22)12-9-11(18)3-4-14(12)20-15/h3-4,9,20H,5-8,10H2,1-2H3,(H,19,24)
InChIKeyIHVTZOACXXTFFX-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.37
Rot. Bonds3

About 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (PubChem CID 87038727) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
PubChem CID87038727
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
SMILESCN(C)C(=O)CCNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C17H21ClN4O2/c1-21(2)16(23)5-7-19-17(24)22-8-6-15-13(10-22)12-9-11(18)3-4-14(12)20-15/h3-4,9,20H,5-8,10H2,1-2H3,(H,19,24)
InChIKeyIHVTZOACXXTFFX-UHFFFAOYSA-N
XLogP2.37
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The IUPAC name of 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (CID 87038727) is 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.
What is the SMILES notation for 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The canonical SMILES for 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is CN(C)C(=O)CCNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The InChIKey is IHVTZOACXXTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-21(2)16(23)5-7-19-17(24)22-8-6-15-13(10-22)12-9-11(18)3-4-14(12)20-15/h3-4,9,20H,5-8,10H2,1-2H3,(H,19,24).
What are the key properties of 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is sourced from PubChem (CID 87038727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).