N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen

C21H29N3 — CID 142517142

IUPACN,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen
SMILESCC.CNC1(C)C=CC(c2ccc3c(c2)[nH]c2ccncc23)=CC1.[H][H].[H][H]
InChIInChI=1S/C19H19N3.C2H6.2H2/c1-19(20-2)8-5-13(6-9-19)14-3-4-15-16-12-21-10-7-17(16)22-18(15)11-14;1-2;;/h3-8,10-12,20,22H,9H2,1-2H3;1-2H3;2*1H
InChIKeyAHSWYZASWDUEND-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.56
Rot. Bonds2

About N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen

N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen (PubChem CID 142517142) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen.

Molecular Properties

Compound NameN,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen
PubChem CID142517142
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC NameN,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen
SMILESCC.CNC1(C)C=CC(c2ccc3c(c2)[nH]c2ccncc23)=CC1.[H][H].[H][H]
InChIInChI=1S/C19H19N3.C2H6.2H2/c1-19(20-2)8-5-13(6-9-19)14-3-4-15-16-12-21-10-7-17(16)22-18(15)11-14;1-2;;/h3-8,10-12,20,22H,9H2,1-2H3;1-2H3;2*1H
InChIKeyAHSWYZASWDUEND-UHFFFAOYSA-N
XLogP5.56
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen?
The IUPAC name of N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen (CID 142517142) is N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen.
What is the SMILES notation for N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen?
The canonical SMILES for N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen is CC.CNC1(C)C=CC(c2ccc3c(c2)[nH]c2ccncc23)=CC1.[H][H].[H][H].
What is the InChIKey of N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen?
The InChIKey is AHSWYZASWDUEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3.C2H6.2H2/c1-19(20-2)8-5-13(6-9-19)14-3-4-15-16-12-21-10-7-17(16)22-18(15)11-14;1-2;;/h3-8,10-12,20,22H,9H2,1-2H3;1-2H3;2*1H.
What are the key properties of N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen?
N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen has a molecular weight of 323.48 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-4-(5H-pyrido[4,3-b]indol-7-yl)cyclohexa-2,4-dien-1-amine;ethane;molecular hydrogen is sourced from PubChem (CID 142517142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).