ethyl (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

C38H39N3O5 — CID 134831632

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C=C(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H39N3O5/c1-4-45-37(43)34-21-29-28-16-9-10-17-31(28)39-35(29)33(20-23(2)3)41(34)36(42)32-18-11-19-40(32)38(44)46-22-30-26-14-7-5-12-24(26)25-13-6-8-15-27(25)30/h5-10,12-17,20,30,32-34,39H,4,11,18-19,21-22H2,1-3H3/t32-,33?,34-/m0/s1
InChIKeyJYHCMQNQOQWQAC-ICUIMKRYSA-N
MW617.75 g/mol
LogP6.91
Rot. Bonds6

About ethyl (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

ethyl (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 134831632) has the molecular formula C38H39N3O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is ethyl (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 Nameethyl (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 CID134831632
Molecular FormulaC38H39N3O5
Molecular Weight617.75 g/mol
Exact Mass617.29
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C=C(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H39N3O5/c1-4-45-37(43)34-21-29-28-16-9-10-17-31(28)39-35(29)33(20-23(2)3)41(34)36(42)32-18-11-19-40(32)38(44)46-22-30-26-14-7-5-12-24(26)25-13-6-8-15-27(25)30/h5-10,12-17,20,30,32-34,39H,4,11,18-19,21-22H2,1-3H3/t32-,33?,34-/m0/s1
InChIKeyJYHCMQNQOQWQAC-ICUIMKRYSA-N
XLogP6.91
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.91
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'}

Analyze ethyl (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (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 134831632) is ethyl (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 ethyl (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 ethyl (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 CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C=C(C)C)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (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 JYHCMQNQOQWQAC-ICUIMKRYSA-N. The full InChI is InChI=1S/C38H39N3O5/c1-4-45-37(43)34-21-29-28-16-9-10-17-31(28)39-35(29)33(20-23(2)3)41(34)36(42)32-18-11-19-40(32)38(44)46-22-30-26-14-7-5-12-24(26)25-13-6-8-15-27(25)30/h5-10,12-17,20,30,32-34,39H,4,11,18-19,21-22H2,1-3H3/t32-,33?,34-/m0/s1.
What are the key properties of ethyl (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?
ethyl (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 617.75 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 134831632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).