4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium

C26H21N4+ — CID 10023241

IUPAC4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESc1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12
InChIInChI=1S/C26H20N4/c1-4-9-21-16(6-1)18-12-14-27-26(25(18)29-21)23-11-5-10-22-24-19(13-15-30(22)23)17-7-2-3-8-20(17)28-24/h1-4,6-9,12-15,23H,5,10-11H2,(H,27,29)/p+1
InChIKeyLESFSZSTSKMUMR-UHFFFAOYSA-O
MW389.48 g/mol
LogP5.56
Rot. Bonds1

About 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium

4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium (PubChem CID 10023241) has the molecular formula C26H21N4+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID10023241
Molecular FormulaC26H21N4+
Molecular Weight389.48 g/mol
Exact Mass389.18
IUPAC Name4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESc1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12
InChIInChI=1S/C26H20N4/c1-4-9-21-16(6-1)18-12-14-27-26(25(18)29-21)23-11-5-10-22-24-19(13-15-30(22)23)17-7-2-3-8-20(17)28-24/h1-4,6-9,12-15,23H,5,10-11H2,(H,27,29)/p+1
InChIKeyLESFSZSTSKMUMR-UHFFFAOYSA-O
XLogP5.56
TPSA48.35 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate
CID 118722188
(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 70924238
(8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176623
1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 46781679
1-pyrimidin-5-yl-9H-pyrido[3,4-b]indole
CID 175790323
1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
CID 10914249
1-(tetrazol-2-yl)-9H-pyrido[3,4-b]indole
CID 70109780
9H-pyrido[3,4-b]indol-1-yl carbamate
CID 91488177
1-naphthalen-2-yl-9H-pyrido[3,4-b]indole
CID 91398719
1-cyclopentyl-9H-carbazole
CID 173176486
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole
CID 134147548

Frequently Asked Questions

What is the IUPAC name of 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The IUPAC name of 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium (CID 10023241) is 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium is c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12.
What is the InChIKey of 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The InChIKey is LESFSZSTSKMUMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N4/c1-4-9-21-16(6-1)18-12-14-27-26(25(18)29-21)23-11-5-10-22-24-19(13-15-30(22)23)17-7-2-3-8-20(17)28-24/h1-4,6-9,12-15,23H,5,10-11H2,(H,27,29)/p+1.
What are the key properties of 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium has a molecular weight of 389.48 g/mol, XLogP of 5.56, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 10023241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).