8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium

C11H12ClN2+ — CID 7079042

IUPAC8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
SMILESClc1ccc2[nH]c3c(c2c1)C[NH2+]CC3
InChIInChI=1S/C11H11ClN2/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2/p+1
InChIKeyLCKUBQBEDRQTRC-UHFFFAOYSA-O
MW207.68 g/mol
LogP1.44
Rot. Bonds

About 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium

8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium (PubChem CID 7079042) has the molecular formula C11H12ClN2+ and a molecular weight of 207.68 g/mol. Its IUPAC name is 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
PubChem CID7079042
Molecular FormulaC11H12ClN2+
Molecular Weight207.68 g/mol
Exact Mass207.07
IUPAC Name8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
SMILESClc1ccc2[nH]c3c(c2c1)C[NH2+]CC3
InChIInChI=1S/C11H11ClN2/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2/p+1
InChIKeyLCKUBQBEDRQTRC-UHFFFAOYSA-O
XLogP1.44
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 46735922
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanamine
CID 69235228
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452712
7-chloro-2,2-dimethyl-1,3,4,10-tetrahydroacridin-9-one
CID 53362205
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole
CID 68757624
6-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-carbazol-3-ol
CID 21393601
5,14,23-trichloro-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 177401984
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)acetic acid
CID 71384182

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
The IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium (CID 7079042) is 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium.
What is the SMILES notation for 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
The canonical SMILES for 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium is Clc1ccc2[nH]c3c(c2c1)C[NH2+]CC3.
What is the InChIKey of 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
The InChIKey is LCKUBQBEDRQTRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClN2/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2/p+1.
What are the key properties of 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium has a molecular weight of 207.68 g/mol, XLogP of 1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 7079042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).