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

C37H37N3O5 — CID 10941033

IUPACmethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C=C(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H37N3O5/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/h4-9,11-16,19,29,31-33,38H,10,17-18,20-21H2,1-3H3/t31-,32-,33-/m0/s1
InChIKeyLQQONOLGHYVFKH-ZDCRTTOTSA-N
MW603.72 g/mol
LogP6.51
Rot. Bonds5

About methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylprop-1-enyl)-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-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 10941033) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylprop-1-enyl)-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-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID10941033
Molecular FormulaC37H37N3O5
Molecular Weight603.72 g/mol
Exact Mass603.27
IUPAC Namemethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C=C(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H37N3O5/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/h4-9,11-16,19,29,31-33,38H,10,17-18,20-21H2,1-3H3/t31-,32-,33-/m0/s1
InChIKeyLQQONOLGHYVFKH-ZDCRTTOTSA-N
XLogP6.51
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methylprop-1-enyl)-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-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 10941033) is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(2-methylprop-1-enyl)-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-methylprop-1-enyl)-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-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C=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-(2-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LQQONOLGHYVFKH-ZDCRTTOTSA-N. The full InChI is InChI=1S/C37H37N3O5/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/h4-9,11-16,19,29,31-33,38H,10,17-18,20-21H2,1-3H3/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-methylprop-1-enyl)-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-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 6.51, 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-(2-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10941033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).