methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C39H35N3O5 — CID 10746516

IUPACmethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H35N3O5/c1-46-38(44)34-22-30-29-18-9-10-19-32(29)40-35(30)36(24-12-3-2-4-13-24)42(34)37(43)33-20-11-21-41(33)39(45)47-23-31-27-16-7-5-14-25(27)26-15-6-8-17-28(26)31/h2-10,12-19,31,33-34,36,40H,11,20-23H2,1H3/t33-,34-,36-/m0/s1
InChIKeyMDCZVYAYROAOJR-IUKTVIPNSA-N
MW625.73 g/mol
LogP6.60
Rot. Bonds5

About methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 10746516) has the molecular formula C39H35N3O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID10746516
Molecular FormulaC39H35N3O5
Molecular Weight625.73 g/mol
Exact Mass625.26
IUPAC Namemethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H35N3O5/c1-46-38(44)34-22-30-29-18-9-10-19-32(29)40-35(30)36(24-12-3-2-4-13-24)42(34)37(43)33-20-11-21-41(33)39(45)47-23-31-27-16-7-5-14-25(27)26-15-6-8-17-28(26)31/h2-10,12-19,31,33-34,36,40H,11,20-23H2,1H3/t33-,34-,36-/m0/s1
InChIKeyMDCZVYAYROAOJR-IUKTVIPNSA-N
XLogP6.60
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 10746516) is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MDCZVYAYROAOJR-IUKTVIPNSA-N. The full InChI is InChI=1S/C39H35N3O5/c1-46-38(44)34-22-30-29-18-9-10-19-32(29)40-35(30)36(24-12-3-2-4-13-24)42(34)37(43)33-20-11-21-41(33)39(45)47-23-31-27-16-7-5-14-25(27)26-15-6-8-17-28(26)31/h2-10,12-19,31,33-34,36,40H,11,20-23H2,1H3/t33-,34-,36-/m0/s1.
What are the key properties of methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 625.73 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10746516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).