methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate

C37H37N3O5 — CID 11353934

IUPACmethyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)/C=C\N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H37N3O5/c1-37(2)18-20-39(32(35(42)44-3)21-28-27-15-8-9-16-30(27)38-33(28)37)34(41)31-17-10-19-40(31)36(43)45-22-29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)29/h4-9,11-16,18,20,29,31-32,38H,10,17,19,21-22H2,1-3H3/b20-18-/t31-,32-/m0/s1
InChIKeyMHTPBWXHXOPHAI-KIDIGLCGSA-N
MW603.72 g/mol
LogP6.30
Rot. Bonds4

About methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate

methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate (PubChem CID 11353934) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate
PubChem CID11353934
Molecular FormulaC37H37N3O5
Molecular Weight603.72 g/mol
Exact Mass603.27
IUPAC Namemethyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)/C=C\N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H37N3O5/c1-37(2)18-20-39(32(35(42)44-3)21-28-27-15-8-9-16-30(27)38-33(28)37)34(41)31-17-10-19-40(31)36(43)45-22-29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)29/h4-9,11-16,18,20,29,31-32,38H,10,17,19,21-22H2,1-3H3/b20-18-/t31-,32-/m0/s1
InChIKeyMHTPBWXHXOPHAI-KIDIGLCGSA-N
XLogP6.30
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate?
The IUPAC name of methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate (CID 11353934) is methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate.
What is the SMILES notation for methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate?
The canonical SMILES for methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)/C=C\N1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate?
The InChIKey is MHTPBWXHXOPHAI-KIDIGLCGSA-N. The full InChI is InChI=1S/C37H37N3O5/c1-37(2)18-20-39(32(35(42)44-3)21-28-27-15-8-9-16-30(27)38-33(28)37)34(41)31-17-10-19-40(31)36(43)45-22-29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)29/h4-9,11-16,18,20,29,31-32,38H,10,17,19,21-22H2,1-3H3/b20-18-/t31-,32-/m0/s1.
What are the key properties of methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate?
methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4Z)-3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-6,6-dimethyl-2,7-dihydro-1H-azocino[5,4-b]indole-2-carboxylate is sourced from PubChem (CID 11353934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).