(3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C17H18N4O2 — CID 122556566

IUPAC(3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCn1cc(CN2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)O)cn1
InChIInChI=1S/C17H18N4O2/c1-20-8-11(7-18-20)9-21-10-15-13(6-16(21)17(22)23)12-4-2-3-5-14(12)19-15/h2-5,7-8,16,19H,6,9-10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyFEPASGBWABNZDL-INIZCTEOSA-N
MW310.36 g/mol
LogP1.91
Rot. Bonds3

About (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 122556566) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID122556566
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCn1cc(CN2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)O)cn1
InChIInChI=1S/C17H18N4O2/c1-20-8-11(7-18-20)9-21-10-15-13(6-16(21)17(22)23)12-4-2-3-5-14(12)19-15/h2-5,7-8,16,19H,6,9-10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyFEPASGBWABNZDL-INIZCTEOSA-N
XLogP1.91
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 122556566) is (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is Cn1cc(CN2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)O)cn1.
What is the InChIKey of (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is FEPASGBWABNZDL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-20-8-11(7-18-20)9-21-10-15-13(6-16(21)17(22)23)12-4-2-3-5-14(12)19-15/h2-5,7-8,16,19H,6,9-10H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 310.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 122556566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).