7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide

C27H30ClN5O — CID 66604718

IUPAC7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCC(C)(C)N1CCN(Cc2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(Cl)c4)nc23)CC1
InChIInChI=1S/C27H30ClN5O/c1-27(2,3)33-11-9-32(10-12-33)16-17-7-8-20-23(13-17)31-25-21(26(29)34)15-22(30-24(20)25)18-5-4-6-19(28)14-18/h4-8,13-15,31H,9-12,16H2,1-3H3,(H2,29,34)
InChIKeyAZFUIAUYFDLNCL-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.05
Rot. Bonds4

About 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide

7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide (PubChem CID 66604718) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide.

Molecular Properties

Compound Name7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
PubChem CID66604718
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCC(C)(C)N1CCN(Cc2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(Cl)c4)nc23)CC1
InChIInChI=1S/C27H30ClN5O/c1-27(2,3)33-11-9-32(10-12-33)16-17-7-8-20-23(13-17)31-25-21(26(29)34)15-22(30-24(20)25)18-5-4-6-19(28)14-18/h4-8,13-15,31H,9-12,16H2,1-3H3,(H2,29,34)
InChIKeyAZFUIAUYFDLNCL-UHFFFAOYSA-N
XLogP5.05
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide?
The IUPAC name of 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide (CID 66604718) is 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide.
What is the SMILES notation for 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide?
The canonical SMILES for 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide is CC(C)(C)N1CCN(Cc2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(Cl)c4)nc23)CC1.
What is the InChIKey of 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide?
The InChIKey is AZFUIAUYFDLNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c1-27(2,3)33-11-9-32(10-12-33)16-17-7-8-20-23(13-17)31-25-21(26(29)34)15-22(30-24(20)25)18-5-4-6-19(28)14-18/h4-8,13-15,31H,9-12,16H2,1-3H3,(H2,29,34).
What are the key properties of 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide?
7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide is sourced from PubChem (CID 66604718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).