N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide

C29H32N4O2 — CID 123977898

About N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 123977898) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide
• PubChem CID: 123977898
• Molecular Formula: C29H32N4O2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25
• IUPAC Name: N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide
• SMILES: CC1CCN(C(=O)NC2CCc3c(-c4c[nH]c(-c5ccc(OC(C)C)c(C#N)c5)c4)cccc32)C1
• InChI: InChI=1S/C29H32N4O2/c1-18(2)35-28-10-7-20(13-21(28)15-30)27-14-22(16-31-27)23-5-4-6-25-24(23)8-9-26(25)32-29(34)33-12-11-19(3)17-33/h4-7,10,13-14,16,18-19,26,31H,8-9,11-12,17H2,1-3H3,(H,32,34)
• InChIKey: RRRSNRZCDDCXGD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide?

The IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide (CID 123977898) is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide is CC1CCN(C(=O)NC2CCc3c(-c4c[nH]c(-c5ccc(OC(C)C)c(C#N)c5)c4)cccc32)C1.

What is the InChIKey of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide?

The InChIKey is RRRSNRZCDDCXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-18(2)35-28-10-7-20(13-21(28)15-30)27-14-22(16-31-27)23-5-4-6-25-24(23)8-9-26(25)32-29(34)33-12-11-19(3)17-33/h4-7,10,13-14,16,18-19,26,31H,8-9,11-12,17H2,1-3H3,(H,32,34).

What are the key properties of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide?

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 123977898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).