(3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H24N4O — CID 139431861

IUPAC(3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC[C@H]1Cc2c([nH]c3ccccc23)C(c2cnn(C3CCOCC3)c2)N1
InChIInChI=1S/C20H24N4O/c1-13-10-17-16-4-2-3-5-18(16)23-20(17)19(22-13)14-11-21-24(12-14)15-6-8-25-9-7-15/h2-5,11-13,15,19,22-23H,6-10H2,1H3/t13-,19?/m0/s1
InChIKeyHGVBXPVXTMTFGD-YTJLLHSVSA-N
MW336.44 g/mol
LogP3.34
Rot. Bonds2

About (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 139431861) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID139431861
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC[C@H]1Cc2c([nH]c3ccccc23)C(c2cnn(C3CCOCC3)c2)N1
InChIInChI=1S/C20H24N4O/c1-13-10-17-16-4-2-3-5-18(16)23-20(17)19(22-13)14-11-21-24(12-14)15-6-8-25-9-7-15/h2-5,11-13,15,19,22-23H,6-10H2,1H3/t13-,19?/m0/s1
InChIKeyHGVBXPVXTMTFGD-YTJLLHSVSA-N
XLogP3.34
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.34
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

2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446415
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 139431916
tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
CID 177311349
4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide
CID 139446855
4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
CID 139446491
1-benzyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597826
4-chloro-1-(oxan-4-yl)pyrazole
CID 84732827
3-methyl-2-(oxan-4-yl)-1H-indole
CID 156814176
3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 175880913
N-methyl-1-[(1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanamine
CID 69188935
2-chloro-1-[(1S,3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446572

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 139431861) is (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C[C@H]1Cc2c([nH]c3ccccc23)C(c2cnn(C3CCOCC3)c2)N1.
What is the InChIKey of (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is HGVBXPVXTMTFGD-YTJLLHSVSA-N. The full InChI is InChI=1S/C20H24N4O/c1-13-10-17-16-4-2-3-5-18(16)23-20(17)19(22-13)14-11-21-24(12-14)15-6-8-25-9-7-15/h2-5,11-13,15,19,22-23H,6-10H2,1H3/t13-,19?/m0/s1.
What are the key properties of (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 336.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 139431861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).