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

C37H39N3O5 — CID 139247434

IUPACmethyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)OC)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39N3O5/c1-3-4-18-31-34-28(27-16-9-10-17-30(27)38-34)21-33(36(42)44-2)40(31)35(41)32-19-11-20-39(32)37(43)45-22-29-25-14-7-5-12-23(25)24-13-6-8-15-26(24)29/h5-10,12-17,29,31-33,38H,3-4,11,18-22H2,1-2H3/t31-,32-,33-/m0/s1
InChIKeyLMGJXOLSVBDUTD-ZDCRTTOTSA-N
MW605.74 g/mol
LogP6.74
Rot. Bonds7

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

methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 139247434) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID139247434
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Namemethyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)OC)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39N3O5/c1-3-4-18-31-34-28(27-16-9-10-17-30(27)38-34)21-33(36(42)44-2)40(31)35(41)32-19-11-20-39(32)37(43)45-22-29-25-14-7-5-12-23(25)24-13-6-8-15-26(24)29/h5-10,12-17,29,31-33,38H,3-4,11,18-22H2,1-2H3/t31-,32-,33-/m0/s1
InChIKeyLMGJXOLSVBDUTD-ZDCRTTOTSA-N
XLogP6.74
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.74
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)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 40523224
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7020928
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7009906
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 156649313
9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334
methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46193239
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 139247434) is methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CCCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)OC)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LMGJXOLSVBDUTD-ZDCRTTOTSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-3-4-18-31-34-28(27-16-9-10-17-30(27)38-34)21-33(36(42)44-2)40(31)35(41)32-19-11-20-39(32)37(43)45-22-29-25-14-7-5-12-23(25)24-13-6-8-15-26(24)29/h5-10,12-17,29,31-33,38H,3-4,11,18-22H2,1-2H3/t31-,32-,33-/m0/s1.
What are the key properties of methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 139247434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).