(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C19H24N4 — CID 42461383

IUPAC(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccn[nH]1
InChIInChI=1S/C19H24N4/c1-19(2,3)18-17-15(14-6-4-5-7-16(14)21-17)9-11-23(18)12-13-8-10-20-22-13/h4-8,10,18,21H,9,11-12H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyMSJCBMHSNXXUPS-GOSISDBHSA-N
MW308.43 g/mol
LogP4.04
Rot. Bonds2

About (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 42461383) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID42461383
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccn[nH]1
InChIInChI=1S/C19H24N4/c1-19(2,3)18-17-15(14-6-4-5-7-16(14)21-17)9-11-23(18)12-13-8-10-20-22-13/h4-8,10,18,21H,9,11-12H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyMSJCBMHSNXXUPS-GOSISDBHSA-N
XLogP4.04
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-ethyl-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567690
(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid
CID 155062452
2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 14683692
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol
CID 10171643
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 47287679
3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole
CID 135108679
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486

Frequently Asked Questions

What is the IUPAC name of (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 42461383) is (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC(C)(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccn[nH]1.
What is the InChIKey of (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is MSJCBMHSNXXUPS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24N4/c1-19(2,3)18-17-15(14-6-4-5-7-16(14)21-17)9-11-23(18)12-13-8-10-20-22-13/h4-8,10,18,21H,9,11-12H2,1-3H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 308.43 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 42461383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).