2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H27N5O — CID 110222904

IUPAC2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCn1ncc(CN2CCc3c([nH]c4ccc(OC)cc34)C2c2cccnc2)c1C
InChIInChI=1S/C24H27N5O/c1-4-29-16(2)18(14-26-29)15-28-11-9-20-21-12-19(30-3)7-8-22(21)27-23(20)24(28)17-6-5-10-25-13-17/h5-8,10,12-14,24,27H,4,9,11,15H2,1-3H3
InChIKeyMDPPUFHXIDVDEU-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.24
Rot. Bonds5

About 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 110222904) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID110222904
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCn1ncc(CN2CCc3c([nH]c4ccc(OC)cc34)C2c2cccnc2)c1C
InChIInChI=1S/C24H27N5O/c1-4-29-16(2)18(14-26-29)15-28-11-9-20-21-12-19(30-3)7-8-22(21)27-23(20)24(28)17-6-5-10-25-13-17/h5-8,10,12-14,24,27H,4,9,11,15H2,1-3H3
InChIKeyMDPPUFHXIDVDEU-UHFFFAOYSA-N
XLogP4.24
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-6-methoxy-2-propyl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802694
[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
(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802692
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991
6-ethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5111847
4-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1-propylpyrazole
CID 99946184
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45227369
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
6-phenylmethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3880139

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 110222904) is 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCn1ncc(CN2CCc3c([nH]c4ccc(OC)cc34)C2c2cccnc2)c1C.
What is the InChIKey of 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is MDPPUFHXIDVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-4-29-16(2)18(14-26-29)15-28-11-9-20-21-12-19(30-3)7-8-22(21)27-23(20)24(28)17-6-5-10-25-13-17/h5-8,10,12-14,24,27H,4,9,11,15H2,1-3H3.
What are the key properties of 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 401.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 110222904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).