(1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C29H22ClN5O5 — CID 124773738

About (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 124773738) has the molecular formula C29H22ClN5O5 and a molecular weight of 555.98 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 124773738
• Molecular Formula: C29H22ClN5O5
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.13
• IUPAC Name: (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21
• InChI: InChI=1S/C29H22ClN5O5/c1-14(2)24-22-23(27(38)33(26(22)37)15-11-12-18(30)21(13-15)35(39)40)29(32-24)17-8-4-6-10-20(17)34-25(36)16-7-3-5-9-19(16)31-28(29)34/h3-14,22-24,32H,1-2H3/t22-,23-,24-,29+/m0/s1
• InChIKey: MUGYCUANFKTYIF-HGPRPZRGSA-N
• XLogP: 3.94
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The IUPAC name of (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 124773738) is (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

What is the SMILES notation for (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The canonical SMILES for (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21.

What is the InChIKey of (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The InChIKey is MUGYCUANFKTYIF-HGPRPZRGSA-N. The full InChI is InChI=1S/C29H22ClN5O5/c1-14(2)24-22-23(27(38)33(26(22)37)15-11-12-18(30)21(13-15)35(39)40)29(32-24)17-8-4-6-10-20(17)34-25(36)16-7-3-5-9-19(16)31-28(29)34/h3-14,22-24,32H,1-2H3/t22-,23-,24-,29+/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

(1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 555.98 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-5-(4-chloro-3-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 124773738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).