1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C19H19IN2 — CID 3953952

IUPAC1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)c2c3c([nH]c2c1)C(c1ccccc1I)NCC3
InChIInChI=1S/C19H19IN2/c1-11-9-12(2)17-14-7-8-21-18(19(14)22-16(17)10-11)13-5-3-4-6-15(13)20/h3-6,9-10,18,21-22H,7-8H2,1-2H3
InChIKeyIOLXHAPHOWZXGM-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.62
Rot. Bonds1

About 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3953952) has the molecular formula C19H19IN2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3953952
Molecular FormulaC19H19IN2
Molecular Weight402.28 g/mol
Exact Mass402.06
IUPAC Name1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)c2c3c([nH]c2c1)C(c1ccccc1I)NCC3
InChIInChI=1S/C19H19IN2/c1-11-9-12(2)17-14-7-8-21-18(19(14)22-16(17)10-11)13-5-3-4-6-15(13)20/h3-6,9-10,18,21-22H,7-8H2,1-2H3
InChIKeyIOLXHAPHOWZXGM-UHFFFAOYSA-N
XLogP4.62
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274645
5,7-dimethyl-1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4042390
1-(3-fluoro-5-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3280315
1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973875
1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5129142
1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5222476
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4674069
N,5,7-trimethyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65333320
1-(2,5-dichlorophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4280171
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3953952) is 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cc(C)c2c3c([nH]c2c1)C(c1ccccc1I)NCC3.
What is the InChIKey of 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is IOLXHAPHOWZXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2/c1-11-9-12(2)17-14-7-8-21-18(19(14)22-16(17)10-11)13-5-3-4-6-15(13)20/h3-6,9-10,18,21-22H,7-8H2,1-2H3.
What are the key properties of 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 402.28 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3953952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).