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

C37H39N3O5 — CID 15869873

IUPACmethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CC(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39N3O5/c1-22(2)19-32-34-28(27-15-8-9-16-30(27)38-34)20-33(36(42)44-3)40(32)35(41)31-17-10-18-39(31)37(43)45-21-29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)29/h4-9,11-16,22,29,31-33,38H,10,17-21H2,1-3H3/t31-,32-,33-/m0/s1
InChIKeyWBSGGEHKENNFOY-ZDCRTTOTSA-N
MW605.74 g/mol
LogP6.59
Rot. Bonds6

About methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 15869873) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID15869873
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Namemethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CC(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39N3O5/c1-22(2)19-32-34-28(27-15-8-9-16-30(27)38-34)20-33(36(42)44-3)40(32)35(41)31-17-10-18-39(31)37(43)45-21-29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)29/h4-9,11-16,22,29,31-33,38H,10,17-21H2,1-3H3/t31-,32-,33-/m0/s1
InChIKeyWBSGGEHKENNFOY-ZDCRTTOTSA-N
XLogP6.59
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.59
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-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 15869873) is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CC(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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WBSGGEHKENNFOY-ZDCRTTOTSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-22(2)19-32-34-28(27-15-8-9-16-30(27)38-34)20-33(36(42)44-3)40(32)35(41)31-17-10-18-39(31)37(43)45-21-29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)29/h4-9,11-16,22,29,31-33,38H,10,17-21H2,1-3H3/t31-,32-,33-/m0/s1.
What are the key properties of methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 6.59, 6 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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 15869873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).