(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

C16H20N2O2 — CID 7040196

IUPAC(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCC(C)C[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2c1[nH]c1ccccc21
InChIInChI=1S/C16H20N2O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyMKRFXFYXNSJWRC-KBPBESRZSA-N
MW272.35 g/mol
LogP0.49
Rot. Bonds3

About (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 7040196) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Name(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID7040196
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCC(C)C[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2c1[nH]c1ccccc21
InChIInChI=1S/C16H20N2O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyMKRFXFYXNSJWRC-KBPBESRZSA-N
XLogP0.49
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate with MolForge

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Related Compounds

(1R,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7040198
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate
CID 6997617
(1S,3S)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6951631
(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935912
(1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943515
(1R,3S)-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6990019
(3S)-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 44660788
1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 5158794
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
(1R,3S)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7078509
(1S,3R)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935830

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 7040196) is (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.
What is the SMILES notation for (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is CC(C)C[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is MKRFXFYXNSJWRC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 7040196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).