1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

C24H24Cl2N4O — CID 166625635

IUPAC1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc2c1[nH]c1c(-c3ccc(Cl)c(Cl)c3)nc(C(=O)NCCCN(C)C)cc12
InChIInChI=1S/C24H24Cl2N4O/c1-14-6-4-7-16-17-13-20(24(31)27-10-5-11-30(2)3)28-22(23(17)29-21(14)16)15-8-9-18(25)19(26)12-15/h4,6-9,12-13,29H,5,10-11H2,1-3H3,(H,27,31)
InChIKeyONSMOCMCTMDURS-UHFFFAOYSA-N
MW455.39 g/mol
LogP5.68
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 166625635) has the molecular formula C24H24Cl2N4O and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID166625635
Molecular FormulaC24H24Cl2N4O
Molecular Weight455.39 g/mol
Exact Mass454.13
IUPAC Name1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc2c1[nH]c1c(-c3ccc(Cl)c(Cl)c3)nc(C(=O)NCCCN(C)C)cc12
InChIInChI=1S/C24H24Cl2N4O/c1-14-6-4-7-16-17-13-20(24(31)27-10-5-11-30(2)3)28-22(23(17)29-21(14)16)15-8-9-18(25)19(26)12-15/h4,6-9,12-13,29H,5,10-11H2,1-3H3,(H,27,31)
InChIKeyONSMOCMCTMDURS-UHFFFAOYSA-N
XLogP5.68
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide (CID 166625635) is 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1cccc2c1[nH]c1c(-c3ccc(Cl)c(Cl)c3)nc(C(=O)NCCCN(C)C)cc12.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ONSMOCMCTMDURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O/c1-14-6-4-7-16-17-13-20(24(31)27-10-5-11-30(2)3)28-22(23(17)29-21(14)16)15-8-9-18(25)19(26)12-15/h4,6-9,12-13,29H,5,10-11H2,1-3H3,(H,27,31).
What are the key properties of 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 455.39 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 166625635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).