3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C58H47ClN6O8 — CID 159930340

About 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 159930340) has the molecular formula C58H47ClN6O8 and a molecular weight of 991.50 g/mol. Its IUPAC name is 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• PubChem CID: 159930340
• Molecular Formula: C58H47ClN6O8
• Molecular Weight: 991.50 g/mol
• Exact Mass: 990.31
• IUPAC Name: 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• SMILES: CC1(C)O[C@H]2C=C[C@H](n3c(Cl)c(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2O1.CC1(C)O[C@H]2C=C[C@H](n3c4ccccc4c4c5c(c6c7ccccc7[nH]c6c43)C(=O)NC5=O)C[C@H]2O1
• InChI: InChI=1S/C29H24ClN3O4.C29H23N3O4/c1-29(2)36-21-12-11-15(13-22(21)37-29)33-20-10-6-4-8-17(20)23(26(33)30)25-24(27(34)32-28(25)35)18-14-31-19-9-5-3-7-16(18)19;1-29(2)35-19-12-11-14(13-20(19)36-29)32-18-10-6-4-8-16(18)22-24-23(27(33)31-28(24)34)21-15-7-3-5-9-17(15)30-25(21)26(22)32/h3-12,14-15,21-22,31H,13H2,1-2H3,(H,32,34,35);3-12,14,19-20,30H,13H2,1-2H3,(H,31,33,34)/t15-,21-,22+;14-,19-,20+/m00/s1
• InChIKey: NZOCKEOYWROKDE-IAGPSFLNSA-N
• XLogP: 10.70
• TPSA: 170.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.50
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The IUPAC name of 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 159930340) is 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

What is the SMILES notation for 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The canonical SMILES for 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is CC1(C)O[C@H]2C=C[C@H](n3c(Cl)c(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2O1.CC1(C)O[C@H]2C=C[C@H](n3c4ccccc4c4c5c(c6c7ccccc7[nH]c6c43)C(=O)NC5=O)C[C@H]2O1.

What is the InChIKey of 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The InChIKey is NZOCKEOYWROKDE-IAGPSFLNSA-N. The full InChI is InChI=1S/C29H24ClN3O4.C29H23N3O4/c1-29(2)36-21-12-11-15(13-22(21)37-29)33-20-10-6-4-8-17(20)23(26(33)30)25-24(27(34)32-28(25)35)18-14-31-19-9-5-3-7-16(18)19;1-29(2)35-19-12-11-14(13-20(19)36-29)32-18-10-6-4-8-16(18)22-24-23(27(33)31-28(24)34)21-15-7-3-5-9-17(15)30-25(21)26(22)32/h3-12,14-15,21-22,31H,13H2,1-2H3,(H,32,34,35);3-12,14,19-20,30H,13H2,1-2H3,(H,31,33,34)/t15-,21-,22+;14-,19-,20+/m00/s1.

What are the key properties of 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 991.50 g/mol, XLogP of 10.70, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 159930340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).