methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate

C26H28FN3O2 — CID 170951009

IUPACmethyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c[nH]c2c1
InChIInChI=1S/C26H28FN3O2/c1-15-11-19-17-7-5-6-8-21(17)29-23(19)24(30(15)14-26(2,3)27)20-13-28-22-12-16(25(31)32-4)9-10-18(20)22/h5-10,12-13,15,24,28-29H,11,14H2,1-4H3/t15-,24-/m1/s1
InChIKeyLPXFCWUELPJZBO-OYLFLEFRSA-N
MW433.53 g/mol
LogP5.52
Rot. Bonds4

About methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate

methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate (PubChem CID 170951009) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate
PubChem CID170951009
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Namemethyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c[nH]c2c1
InChIInChI=1S/C26H28FN3O2/c1-15-11-19-17-7-5-6-8-21(17)29-23(19)24(30(15)14-26(2,3)27)20-13-28-22-12-16(25(31)32-4)9-10-18(20)22/h5-10,12-13,15,24,28-29H,11,14H2,1-4H3/t15-,24-/m1/s1
InChIKeyLPXFCWUELPJZBO-OYLFLEFRSA-N
XLogP5.52
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate with MolForge

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Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
methyl 1H-indole-4-carboxylate
CID 2733668
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
Methyl indole-6-carboxylate
CID 639844
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Nortropisetron
CID 10199314
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate (CID 170951009) is methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c[nH]c2c1.
What is the InChIKey of methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate?
The InChIKey is LPXFCWUELPJZBO-OYLFLEFRSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-15-11-19-17-7-5-6-8-21(17)29-23(19)24(30(15)14-26(2,3)27)20-13-28-22-12-16(25(31)32-4)9-10-18(20)22/h5-10,12-13,15,24,28-29H,11,14H2,1-4H3/t15-,24-/m1/s1.
What are the key properties of methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate?
methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 170951009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).