N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide

C26H28ClN5O2 — CID 3245055

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C26H28ClN5O2/c1-29-17-21(23-20-8-3-4-9-22(20)30(2)24(23)26(29)34)25(33)28-10-11-31-12-14-32(15-13-31)19-7-5-6-18(27)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)
InChIKeyMYKDUMZYXWDHOO-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.24
Rot. Bonds5

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide (PubChem CID 3245055) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
PubChem CID3245055
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C26H28ClN5O2/c1-29-17-21(23-20-8-3-4-9-22(20)30(2)24(23)26(29)34)25(33)28-10-11-31-12-14-32(15-13-31)19-7-5-6-18(27)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)
InChIKeyMYKDUMZYXWDHOO-UHFFFAOYSA-N
XLogP3.24
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide (CID 3245055) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide is Cn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The InChIKey is MYKDUMZYXWDHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-29-17-21(23-20-8-3-4-9-22(20)30(2)24(23)26(29)34)25(33)28-10-11-31-12-14-32(15-13-31)19-7-5-6-18(27)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 3245055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).