4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline

C20H18IN3O — CID 170657113

IUPAC4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline
SMILESCOc1ccc2c3c([nH]c2c1)C(/C=C/c1cc(I)ccc1N)=NCC3
InChIInChI=1S/C20H18IN3O/c1-25-14-4-5-15-16-8-9-23-18(20(16)24-19(15)11-14)7-2-12-10-13(21)3-6-17(12)22/h2-7,10-11,24H,8-9,22H2,1H3/b7-2+
InChIKeyYGRXLDKNESPZSK-FARCUNLSSA-N
MW443.29 g/mol
LogP4.42
Rot. Bonds3

About 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline

4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline (PubChem CID 170657113) has the molecular formula C20H18IN3O and a molecular weight of 443.29 g/mol. Its IUPAC name is 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline
PubChem CID170657113
Molecular FormulaC20H18IN3O
Molecular Weight443.29 g/mol
Exact Mass443.05
IUPAC Name4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline
SMILESCOc1ccc2c3c([nH]c2c1)C(/C=C/c1cc(I)ccc1N)=NCC3
InChIInChI=1S/C20H18IN3O/c1-25-14-4-5-15-16-8-9-23-18(20(16)24-19(15)11-14)7-2-12-10-13(21)3-6-17(12)22/h2-7,10-11,24H,8-9,22H2,1H3/b7-2+
InChIKeyYGRXLDKNESPZSK-FARCUNLSSA-N
XLogP4.42
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-[(Z)-2-phenylethenyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 162706982
2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol
CID 166963826
(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanol
CID 137258618
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 155780424
2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid
CID 137177310
5-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pentan-1-ol
CID 170981972
1-[2-(4-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 162706966
6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135534458
4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde
CID 162706967
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 162706973
1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 162706986
1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 163447197

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline?
The IUPAC name of 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline (CID 170657113) is 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline.
What is the SMILES notation for 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline?
The canonical SMILES for 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline is COc1ccc2c3c([nH]c2c1)C(/C=C/c1cc(I)ccc1N)=NCC3.
What is the InChIKey of 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline?
The InChIKey is YGRXLDKNESPZSK-FARCUNLSSA-N. The full InChI is InChI=1S/C20H18IN3O/c1-25-14-4-5-15-16-8-9-23-18(20(16)24-19(15)11-14)7-2-12-10-13(21)3-6-17(12)22/h2-7,10-11,24H,8-9,22H2,1H3/b7-2+.
What are the key properties of 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline?
4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline has a molecular weight of 443.29 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[(E)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]aniline is sourced from PubChem (CID 170657113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).