(E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid

C45H52N4O4 — CID 148968624

About (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid (PubChem CID 148968624) has the molecular formula C45H52N4O4 and a molecular weight of 712.93 g/mol. Its IUPAC name is (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 148968624
• Molecular Formula: C45H52N4O4
• Molecular Weight: 712.93 g/mol
• Exact Mass: 712.40
• IUPAC Name: (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid
• SMILES: CON(c1ccc(C(C)(c2ccc(N3c4ccc(/C=C(\C#N)C(=O)O)cc4C4CCCC43)cc2)c2ccc(N(OC)C(C)(C)C)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C45H52N4O4/c1-43(2,3)48(52-8)36-22-16-33(17-23-36)45(7,34-18-24-37(25-19-34)49(53-9)44(4,5)6)32-14-20-35(21-15-32)47-40-12-10-11-38(40)39-28-30(13-26-41(39)47)27-31(29-46)42(50)51/h13-28,38,40H,10-12H2,1-9H3,(H,50,51)/b31-27+
• InChIKey: PTKRHPHBEOSYHN-TVKQRKNISA-N
• XLogP: 10.15
• TPSA: 89.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.93
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid (CID 148968624) is (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid is CON(c1ccc(C(C)(c2ccc(N3c4ccc(/C=C(\C#N)C(=O)O)cc4C4CCCC43)cc2)c2ccc(N(OC)C(C)(C)C)cc2)cc1)C(C)(C)C.

What is the InChIKey of (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is PTKRHPHBEOSYHN-TVKQRKNISA-N. The full InChI is InChI=1S/C45H52N4O4/c1-43(2,3)48(52-8)36-22-16-33(17-23-36)45(7,34-18-24-37(25-19-34)49(53-9)44(4,5)6)32-14-20-35(21-15-32)47-40-12-10-11-38(40)39-28-30(13-26-41(39)47)27-31(29-46)42(50)51/h13-28,38,40H,10-12H2,1-9H3,(H,50,51)/b31-27+.

What are the key properties of (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid?

(E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 712.93 g/mol, XLogP of 10.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 148968624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).