1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea

C30H39N5O3 — CID 66616101

About 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea

1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea (PubChem CID 66616101) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea.

Molecular Properties

• Compound Name: 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea
• PubChem CID: 66616101
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea
• SMILES: CC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NC(=O)NC3CCNC3)CC2)c2ccccc21
• InChI: InChI=1S/C30H39N5O3/c1-30(2)24-10-6-7-11-26(24)35(28(30)37)23-15-18-34(19-16-23)27(36)25(13-12-21-8-4-3-5-9-21)33-29(38)32-22-14-17-31-20-22/h3-11,22-23,25,31H,12-20H2,1-2H3,(H2,32,33,38)
• InChIKey: RSJXXLQTNHDVFQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea?

The IUPAC name of 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea (CID 66616101) is 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea.

What is the SMILES notation for 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea?

The canonical SMILES for 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea is CC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NC(=O)NC3CCNC3)CC2)c2ccccc21.

What is the InChIKey of 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea?

The InChIKey is RSJXXLQTNHDVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-30(2)24-10-6-7-11-26(24)35(28(30)37)23-15-18-34(19-16-23)27(36)25(13-12-21-8-4-3-5-9-21)33-29(38)32-22-14-17-31-20-22/h3-11,22-23,25,31H,12-20H2,1-2H3,(H2,32,33,38).

What are the key properties of 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea?

1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea has a molecular weight of 517.67 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-pyrrolidin-3-ylurea is sourced from PubChem (CID 66616101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).