(1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde

C35H39N3O4 — CID 146247715

About (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde

(1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde (PubChem CID 146247715) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde.

Molecular Properties

• Compound Name: (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde
• PubChem CID: 146247715
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde
• SMILES: C=C1[C@@H]2CN(C(=O)CC[C@H](N)C(=O)N3C[C@H]4[C@@H](C)[C@@]45C3=CCC(C=O)/C5=C\C=C/CC)C3=CC(O)c4ccccc4[C@]132
• InChI: InChI=1S/C35H39N3O4/c1-4-5-6-10-24-22(19-39)12-14-30-34(24)20(2)27(34)18-38(30)33(42)28(36)13-15-32(41)37-17-26-21(3)35(26)25-11-8-7-9-23(25)29(40)16-31(35)37/h5-11,14,16,19-20,22,26-29,40H,3-4,12-13,15,17-18,36H2,1-2H3/b6-5-,24-10+/t20-,22?,26+,27+,28+,29?,34+,35+/m1/s1
• InChIKey: UDCRLYFXTSWVMQ-DBOVPYBISA-N
• XLogP: 4.08
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde?

The IUPAC name of (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde (CID 146247715) is (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde.

What is the SMILES notation for (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde?

The canonical SMILES for (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde is C=C1[C@@H]2CN(C(=O)CC[C@H](N)C(=O)N3C[C@H]4[C@@H](C)[C@@]45C3=CCC(C=O)/C5=C\C=C/CC)C3=CC(O)c4ccccc4[C@]132.

What is the InChIKey of (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde?

The InChIKey is UDCRLYFXTSWVMQ-DBOVPYBISA-N. The full InChI is InChI=1S/C35H39N3O4/c1-4-5-6-10-24-22(19-39)12-14-30-34(24)20(2)27(34)18-38(30)33(42)28(36)13-15-32(41)37-17-26-21(3)35(26)25-11-8-7-9-23(25)29(40)16-31(35)37/h5-11,14,16,19-20,22,26-29,40H,3-4,12-13,15,17-18,36H2,1-2H3/b6-5-,24-10+/t20-,22?,26+,27+,28+,29?,34+,35+/m1/s1.

What are the key properties of (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde?

(1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde has a molecular weight of 565.71 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,1aS,7E,7aR)-3-[(2S)-2-amino-5-[(1S,13S)-8-hydroxy-14-methylidene-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-oxopentanoyl]-1-methyl-7-[(Z)-pent-2-enylidene]-1a,2,5,6-tetrahydro-1H-cyclopropa[c]indole-6-carbaldehyde is sourced from PubChem (CID 146247715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).