methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C24H22FN3O4 — CID 32757642

IUPACmethyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)CC3
InChIInChI=1S/C24H22FN3O4/c1-32-24(31)14-6-7-19-16(10-14)17-13-27(9-8-20(17)26-19)23(30)15-11-22(29)28(12-15)21-5-3-2-4-18(21)25/h2-7,10,15,26H,8-9,11-13H2,1H3/t15-/m1/s1
InChIKeyROUHPPXSQDAJCY-OAHLLOKOSA-N
MW435.46 g/mol
LogP3.03
Rot. Bonds3

About methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32757642) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32757642
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Namemethyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)CC3
InChIInChI=1S/C24H22FN3O4/c1-32-24(31)14-6-7-19-16(10-14)17-13-27(9-8-20(17)26-19)23(30)15-11-22(29)28(12-15)21-5-3-2-4-18(21)25/h2-7,10,15,26H,8-9,11-13H2,1H3/t15-/m1/s1
InChIKeyROUHPPXSQDAJCY-OAHLLOKOSA-N
XLogP3.03
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757639
methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757017
1-(3-methoxyphenyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-2-one
CID 42946859
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 94664365
4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 70720374
methyl 2-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757825
(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 94664366
methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 71884173
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32757642) is methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)CC3.
What is the InChIKey of methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is ROUHPPXSQDAJCY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-32-24(31)14-6-7-19-16(10-14)17-13-27(9-8-20(17)26-19)23(30)15-11-22(29)28(12-15)21-5-3-2-4-18(21)25/h2-7,10,15,26H,8-9,11-13H2,1H3/t15-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32757642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).