1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H17IN2O — CID 5129142

IUPAC1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1I
InChIInChI=1S/C18H17IN2O/c1-22-11-6-7-16-14(10-11)12-8-9-20-17(18(12)21-16)13-4-2-3-5-15(13)19/h2-7,10,17,20-21H,8-9H2,1H3
InChIKeyNZQLADWLGYZLAZ-UHFFFAOYSA-N
MW404.25 g/mol
LogP4.02
Rot. Bonds2

About 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5129142) has the molecular formula C18H17IN2O and a molecular weight of 404.25 g/mol. Its IUPAC name is 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID5129142
Molecular FormulaC18H17IN2O
Molecular Weight404.25 g/mol
Exact Mass404.04
IUPAC Name1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1I
InChIInChI=1S/C18H17IN2O/c1-22-11-6-7-16-14(10-11)12-8-9-20-17(18(12)21-16)13-4-2-3-5-15(13)19/h2-7,10,17,20-21H,8-9H2,1H3
InChIKeyNZQLADWLGYZLAZ-UHFFFAOYSA-N
XLogP4.02
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3668532
1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3970938
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586
1-(2,5-dibromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4260691
6-methoxy-1-quinolin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4021262
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5129142) is 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1I.
What is the InChIKey of 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is NZQLADWLGYZLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O/c1-22-11-6-7-16-14(10-11)12-8-9-20-17(18(12)21-16)13-4-2-3-5-15(13)19/h2-7,10,17,20-21H,8-9H2,1H3.
What are the key properties of 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 404.25 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5129142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).