N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide

C26H30ClN5O2 — CID 3075532

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide
SMILESCn1c2c(c3cc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)ccc31)CCNC2=O
InChIInChI=1S/C26H30ClN5O2/c1-30-23-7-6-18(16-22(23)21-8-10-29-26(34)24(21)30)25(33)28-9-3-11-31-12-14-32(15-13-31)20-5-2-4-19(27)17-20/h2,4-7,16-17H,3,8-15H2,1H3,(H,28,33)(H,29,34)
InChIKeyMMCWSQMAMPRNDE-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.06
Rot. Bonds6

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide (PubChem CID 3075532) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide
PubChem CID3075532
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide
SMILESCn1c2c(c3cc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)ccc31)CCNC2=O
InChIInChI=1S/C26H30ClN5O2/c1-30-23-7-6-18(16-22(23)21-8-10-29-26(34)24(21)30)25(33)28-9-3-11-31-12-14-32(15-13-31)20-5-2-4-19(27)17-20/h2,4-7,16-17H,3,8-15H2,1H3,(H,28,33)(H,29,34)
InChIKeyMMCWSQMAMPRNDE-UHFFFAOYSA-N
XLogP3.06
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide (CID 3075532) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide is Cn1c2c(c3cc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)ccc31)CCNC2=O.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide?
The InChIKey is MMCWSQMAMPRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-30-23-7-6-18(16-22(23)21-8-10-29-26(34)24(21)30)25(33)28-9-3-11-31-12-14-32(15-13-31)20-5-2-4-19(27)17-20/h2,4-7,16-17H,3,8-15H2,1H3,(H,28,33)(H,29,34).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 3075532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).