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

C39H34N4O7 — CID 122372172

IUPACmethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H34N4O7/c1-49-38(45)34-21-30-29-13-6-7-14-32(29)40-35(30)36(23-16-18-24(19-17-23)43(47)48)42(34)37(44)33-15-8-20-41(33)39(46)50-22-31-27-11-4-2-9-25(27)26-10-3-5-12-28(26)31/h2-7,9-14,16-19,31,33-34,36,40H,8,15,20-22H2,1H3/t33-,34-,36-/m0/s1
InChIKeyRTGPYOOHOFQRAK-IUKTVIPNSA-N
MW670.72 g/mol
LogP6.51
Rot. Bonds6

About methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(4-nitrophenyl)-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-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 122372172) has the molecular formula C39H34N4O7 and a molecular weight of 670.72 g/mol. Its IUPAC name is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(4-nitrophenyl)-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-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID122372172
Molecular FormulaC39H34N4O7
Molecular Weight670.72 g/mol
Exact Mass670.24
IUPAC Namemethyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H34N4O7/c1-49-38(45)34-21-30-29-13-6-7-14-32(29)40-35(30)36(23-16-18-24(19-17-23)43(47)48)42(34)37(44)33-15-8-20-41(33)39(46)50-22-31-27-11-4-2-9-25(27)26-10-3-5-12-28(26)31/h2-7,9-14,16-19,31,33-34,36,40H,8,15,20-22H2,1H3/t33-,34-,36-/m0/s1
InChIKeyRTGPYOOHOFQRAK-IUKTVIPNSA-N
XLogP6.51
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(4-nitrophenyl)-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-(4-nitrophenyl)-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-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 122372172) is methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(4-nitrophenyl)-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-(4-nitrophenyl)-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-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)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-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RTGPYOOHOFQRAK-IUKTVIPNSA-N. The full InChI is InChI=1S/C39H34N4O7/c1-49-38(45)34-21-30-29-13-6-7-14-32(29)40-35(30)36(23-16-18-24(19-17-23)43(47)48)42(34)37(44)33-15-8-20-41(33)39(46)50-22-31-27-11-4-2-9-25(27)26-10-3-5-12-28(26)31/h2-7,9-14,16-19,31,33-34,36,40H,8,15,20-22H2,1H3/t33-,34-,36-/m0/s1.
What are the key properties of methyl (1S,3S)-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1-(4-nitrophenyl)-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-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 670.72 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122372172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).