tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate

C44H54N6O3 — CID 56642375

About tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate (PubChem CID 56642375) has the molecular formula C44H54N6O3 and a molecular weight of 714.95 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate
• PubChem CID: 56642375
• Molecular Formula: C44H54N6O3
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.43
• IUPAC Name: tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate
• SMILES: C=CCN1C(=O)[C@@](CCN(C)C(=O)OC(C)(C)C)(c2cccc3c2N[C@H]2N(C)CC[C@@]32[C@]23CCN(C)[C@H]2N(CC=C)c2ccccc23)c2ccccc21
• InChI: InChI=1S/C44H54N6O3/c1-9-25-49-35-21-14-12-17-31(35)44(24-29-47(7)38(44)49)43-23-28-46(6)37(43)45-36-32(18-15-19-33(36)43)42(22-27-48(8)40(52)53-41(3,4)5)30-16-11-13-20-34(30)50(26-10-2)39(42)51/h9-21,37-38,45H,1-2,22-29H2,3-8H3/t37-,38-,42+,43+,44-/m0/s1
• InChIKey: KVENMWWUOYMTMJ-JUMGASKXSA-N
• XLogP: 6.69
• TPSA: 71.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate (CID 56642375) is tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate is C=CCN1C(=O)[C@@](CCN(C)C(=O)OC(C)(C)C)(c2cccc3c2N[C@H]2N(C)CC[C@@]32[C@]23CCN(C)[C@H]2N(CC=C)c2ccccc23)c2ccccc21.

What is the InChIKey of tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate?

The InChIKey is KVENMWWUOYMTMJ-JUMGASKXSA-N. The full InChI is InChI=1S/C44H54N6O3/c1-9-25-49-35-21-14-12-17-31(35)44(24-29-47(7)38(44)49)43-23-28-46(6)37(43)45-36-32(18-15-19-33(36)43)42(22-27-48(8)40(52)53-41(3,4)5)30-16-11-13-20-34(30)50(26-10-2)39(42)51/h9-21,37-38,45H,1-2,22-29H2,3-8H3/t37-,38-,42+,43+,44-/m0/s1.

What are the key properties of tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate has a molecular weight of 714.95 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 56642375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).