1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea

C30H42N4O — CID 54484344

About 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea

1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 54484344) has the molecular formula C30H42N4O and a molecular weight of 474.69 g/mol. Its IUPAC name is 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 54484344
• Molecular Formula: C30H42N4O
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.34
• IUPAC Name: 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CCCCc1cn(C2(CN(C(N)=O)c3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12
• InChI: InChI=1S/C30H42N4O/c1-6-7-12-23-19-34(28-26(23)15-11-18-32-28)30(16-8-9-17-30)20-33(29(31)35)27-24(21(2)3)13-10-14-25(27)22(4)5/h10-11,13-15,18-19,21-22H,6-9,12,16-17,20H2,1-5H3,(H2,31,35)
• InChIKey: XRFZHSAFHMFKKF-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea (CID 54484344) is 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea is CCCCc1cn(C2(CN(C(N)=O)c3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12.

What is the InChIKey of 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is XRFZHSAFHMFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O/c1-6-7-12-23-19-34(28-26(23)15-11-18-32-28)30(16-8-9-17-30)20-33(29(31)35)27-24(21(2)3)13-10-14-25(27)22(4)5/h10-11,13-15,18-19,21-22H,6-9,12,16-17,20H2,1-5H3,(H2,31,35).

What are the key properties of 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea?

1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 474.69 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 54484344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).