ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate

C30H31Cl2N3O3 — CID 145367495

About ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate

ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate (PubChem CID 145367495) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate
• PubChem CID: 145367495
• Molecular Formula: C30H31Cl2N3O3
• Molecular Weight: 552.50 g/mol
• Exact Mass: 551.17
• IUPAC Name: ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate
• SMILES: CC.COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(c3ccccc3)C2)cc1
• InChI: InChI=1S/C28H25Cl2N3O3.C2H6/c1-32-23-13-12-22(29)25(30)21(23)16-24(32)26(34)31-28(19-10-8-18(9-11-19)27(35)36-2)14-15-33(17-28)20-6-4-3-5-7-20;1-2/h3-13,16H,14-15,17H2,1-2H3,(H,31,34);1-2H3
• InChIKey: NWMFFZKYXCKDOH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate?

The IUPAC name of ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate (CID 145367495) is ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate.

What is the SMILES notation for ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate?

The canonical SMILES for ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate is CC.COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(c3ccccc3)C2)cc1.

What is the InChIKey of ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate?

The InChIKey is NWMFFZKYXCKDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3.C2H6/c1-32-23-13-12-22(29)25(30)21(23)16-24(32)26(34)31-28(19-10-8-18(9-11-19)27(35)36-2)14-15-33(17-28)20-6-4-3-5-7-20;1-2/h3-13,16H,14-15,17H2,1-2H3,(H,31,34);1-2H3.

What are the key properties of ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate?

ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate has a molecular weight of 552.50 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate is sourced from PubChem (CID 145367495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).