(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C24H26N4O — CID 1426974

IUPAC(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1Cn1nc(C)cc1C
InChIInChI=1S/C24H26N4O/c1-15-12-16(2)28(27-15)14-18-13-17(8-9-22(18)29-3)23-24-20(10-11-25-23)19-6-4-5-7-21(19)26-24/h4-9,12-13,23,25-26H,10-11,14H2,1-3H3/t23-/m1/s1
InChIKeyCCLWNSKZOFMNLD-HSZRJFAPSA-N
MW386.50 g/mol
LogP4.27
Rot. Bonds4

About (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 1426974) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID1426974
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1Cn1nc(C)cc1C
InChIInChI=1S/C24H26N4O/c1-15-12-16(2)28(27-15)14-18-13-17(8-9-22(18)29-3)23-24-20(10-11-25-23)19-6-4-5-7-21(19)26-24/h4-9,12-13,23,25-26H,10-11,14H2,1-3H3/t23-/m1/s1
InChIKeyCCLWNSKZOFMNLD-HSZRJFAPSA-N
XLogP4.27
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate
CID 3847145
(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 41190387
acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993573
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride
CID 2902755
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3745489
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3716959
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide
CID 163128218
1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 177374540
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678634

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 1426974) is (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1Cn1nc(C)cc1C.
What is the InChIKey of (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is CCLWNSKZOFMNLD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N4O/c1-15-12-16(2)28(27-15)14-18-13-17(8-9-22(18)29-3)23-24-20(10-11-25-23)19-6-4-5-7-21(19)26-24/h4-9,12-13,23,25-26H,10-11,14H2,1-3H3/t23-/m1/s1.
What are the key properties of (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 386.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 1426974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).