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

C36H37N3O5 — CID 139246605

IUPACmethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H37N3O5/c1-21(2)33-32-27(26-15-8-9-16-29(26)37-32)19-31(35(41)43-3)39(33)34(40)30-17-10-18-38(30)36(42)44-20-28-24-13-6-4-11-22(24)23-12-5-7-14-25(23)28/h4-9,11-16,21,28,30-31,33,37H,10,17-20H2,1-3H3/t30-,31-,33-/m0/s1
InChIKeyWJHHEKDQKODDQU-PHDGFQFKSA-N
MW591.71 g/mol
LogP6.20
Rot. Bonds5

About methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-propan-2-yl-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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 139246605) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-propan-2-yl-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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID139246605
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Namemethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H37N3O5/c1-21(2)33-32-27(26-15-8-9-16-29(26)37-32)19-31(35(41)43-3)39(33)34(40)30-17-10-18-38(30)36(42)44-20-28-24-13-6-4-11-22(24)23-12-5-7-14-25(23)28/h4-9,11-16,21,28,30-31,33,37H,10,17-20H2,1-3H3/t30-,31-,33-/m0/s1
InChIKeyWJHHEKDQKODDQU-PHDGFQFKSA-N
XLogP6.20
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.20
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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 139246605) is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C(C)C)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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WJHHEKDQKODDQU-PHDGFQFKSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-21(2)33-32-27(26-15-8-9-16-29(26)37-32)19-31(35(41)43-3)39(33)34(40)30-17-10-18-38(30)36(42)44-20-28-24-13-6-4-11-22(24)23-12-5-7-14-25(23)28/h4-9,11-16,21,28,30-31,33,37H,10,17-20H2,1-3H3/t30-,31-,33-/m0/s1.
What are the key properties of methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-propan-2-yl-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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 6.20, 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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 139246605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).