8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine

C17H21ClN5+ — CID 6956780

IUPAC8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESCC[NH+]1CCC[C@@H]1CNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C17H20ClN5/c1-2-23-7-3-4-12(23)9-19-17-16-15(20-10-21-17)13-8-11(18)5-6-14(13)22-16/h5-6,8,10,12,22H,2-4,7,9H2,1H3,(H,19,20,21)/p+1/t12-/m1/s1
InChIKeyUZMUDPKMXJNPEM-GFCCVEGCSA-O
MW330.84 g/mol
LogP2.24
Rot. Bonds4

About 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine

8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 6956780) has the molecular formula C17H21ClN5+ and a molecular weight of 330.84 g/mol. Its IUPAC name is 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID6956780
Molecular FormulaC17H21ClN5+
Molecular Weight330.84 g/mol
Exact Mass330.15
IUPAC Name8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESCC[NH+]1CCC[C@@H]1CNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C17H20ClN5/c1-2-23-7-3-4-12(23)9-19-17-16-15(20-10-21-17)13-8-11(18)5-6-14(13)22-16/h5-6,8,10,12,22H,2-4,7,9H2,1H3,(H,19,20,21)/p+1/t12-/m1/s1
InChIKeyUZMUDPKMXJNPEM-GFCCVEGCSA-O
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine (CID 6956780) is 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine is CC[NH+]1CCC[C@@H]1CNc1ncnc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is UZMUDPKMXJNPEM-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H20ClN5/c1-2-23-7-3-4-12(23)9-19-17-16-15(20-10-21-17)13-8-11(18)5-6-14(13)22-16/h5-6,8,10,12,22H,2-4,7,9H2,1H3,(H,19,20,21)/p+1/t12-/m1/s1.
What are the key properties of 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine?
8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 330.84 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 6956780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).