(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H22N4O — CID 25287071

IUPAC(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1
InChIInChI=1S/C22H22N4O/c1-27-16-6-4-5-15(13-16)22-21-18(17-7-2-3-8-19(17)25-21)9-12-26(22)14-20-23-10-11-24-20/h2-8,10-11,13,22,25H,9,12,14H2,1H3,(H,23,24)/t22-/m0/s1
InChIKeyKFERLRBBOBFRAN-QFIPXVFZSA-N
MW358.45 g/mol
LogP4.05
Rot. Bonds4

About (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 25287071) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID25287071
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1
InChIInChI=1S/C22H22N4O/c1-27-16-6-4-5-15(13-16)22-21-18(17-7-2-3-8-19(17)25-21)9-12-26(22)14-20-23-10-11-24-20/h2-8,10-11,13,22,25H,9,12,14H2,1H3,(H,23,24)/t22-/m0/s1
InChIKeyKFERLRBBOBFRAN-QFIPXVFZSA-N
XLogP4.05
TPSA56.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45252014
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
1-(2-fluoro-4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45192368
1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45211007
(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25298584
3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 25278325
furan-3-yl-[(1R)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42094580
(1S)-6-methoxy-2-propyl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802694
1-(2-fluoro-4-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45225358
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol
CID 95802713
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 145281640

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 25287071) is (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1.
What is the InChIKey of (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KFERLRBBOBFRAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4O/c1-27-16-6-4-5-15(13-16)22-21-18(17-7-2-3-8-19(17)25-21)9-12-26(22)14-20-23-10-11-24-20/h2-8,10-11,13,22,25H,9,12,14H2,1H3,(H,23,24)/t22-/m0/s1.
What are the key properties of (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 358.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 25287071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).