8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine

C17H21ClN5+ — CID 7639746

IUPAC8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc2[nH]c3c(NCC[NH+]4CCCCC4)ncnc3c2c1
InChIInChI=1S/C17H20ClN5/c18-12-4-5-14-13(10-12)15-16(22-14)17(21-11-20-15)19-6-9-23-7-2-1-3-8-23/h4-5,10-11,22H,1-3,6-9H2,(H,19,20,21)/p+1
InChIKeyRKAJNBBFDRNMHH-UHFFFAOYSA-O
MW330.84 g/mol
LogP2.25
Rot. Bonds4

About 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine

8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 7639746) has the molecular formula C17H21ClN5+ and a molecular weight of 330.84 g/mol. Its IUPAC name is 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID7639746
Molecular FormulaC17H21ClN5+
Molecular Weight330.84 g/mol
Exact Mass330.15
IUPAC Name8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc2[nH]c3c(NCC[NH+]4CCCCC4)ncnc3c2c1
InChIInChI=1S/C17H20ClN5/c18-12-4-5-14-13(10-12)15-16(22-14)17(21-11-20-15)19-6-9-23-7-2-1-3-8-23/h4-5,10-11,22H,1-3,6-9H2,(H,19,20,21)/p+1
InChIKeyRKAJNBBFDRNMHH-UHFFFAOYSA-O
XLogP2.25
TPSA58.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine with MolForge

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Related Compounds

8-chloro-N-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 944862
8-ethoxy-N-(2-morpholin-4-ium-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 7688906
8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 6956780
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
CID 2005544
N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 944708
N-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 943137
N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 3799067
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
CID 2022681
N-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 939062
4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)thiomorpholine
CID 949145
N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 944182
N-pentyl-5H-pyrimido[5,4-b]indol-4-amine
CID 2018302

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 7639746) is 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine is Clc1ccc2[nH]c3c(NCC[NH+]4CCCCC4)ncnc3c2c1.
What is the InChIKey of 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is RKAJNBBFDRNMHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN5/c18-12-4-5-14-13(10-12)15-16(22-14)17(21-11-20-15)19-6-9-23-7-2-1-3-8-23/h4-5,10-11,22H,1-3,6-9H2,(H,19,20,21)/p+1.
What are the key properties of 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 330.84 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 7639746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).