(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

C29H30Cl2N4O3 — CID 118578421

About (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (PubChem CID 118578421) has the molecular formula C29H30Cl2N4O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

Molecular Properties

• Compound Name: (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• PubChem CID: 118578421
• Molecular Formula: C29H30Cl2N4O3
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.17
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• SMILES: CO[C@H]1CNCC[C@H]1n1cc2c(c1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C29H30Cl2N4O3/c1-15(2)26-25-19(14-34(26)22-9-10-32-13-24(22)38-4)27(36)35(23-12-18(31)6-5-16(23)3)29(25)20-8-7-17(30)11-21(20)33-28(29)37/h5-8,11-12,14-15,22,24,32H,9-10,13H2,1-4H3,(H,33,37)/t22-,24+,29+/m1/s1
• InChIKey: NFLKIDXQKROVGV-VTYUZOFQSA-N
• XLogP: 5.63
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (CID 118578421) is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

What is the SMILES notation for (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The canonical SMILES for (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is CO[C@H]1CNCC[C@H]1n1cc2c(c1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The InChIKey is NFLKIDXQKROVGV-VTYUZOFQSA-N. The full InChI is InChI=1S/C29H30Cl2N4O3/c1-15(2)26-25-19(14-34(26)22-9-10-32-13-24(22)38-4)27(36)35(23-12-18(31)6-5-16(23)3)29(25)20-8-7-17(30)11-21(20)33-28(29)37/h5-8,11-12,14-15,22,24,32H,9-10,13H2,1-4H3,(H,33,37)/t22-,24+,29+/m1/s1.

What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione has a molecular weight of 553.49 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is sourced from PubChem (CID 118578421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).