N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide

C28H30ClN7O — CID 118417835

About N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide

N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide (PubChem CID 118417835) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide
• PubChem CID: 118417835
• Molecular Formula: C28H30ClN7O
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide
• SMILES: CN(C)CCCC(=O)NCCc1cc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2[nH]1
• InChI: InChI=1S/C28H30ClN7O/c1-36(2)13-5-8-26(37)30-12-11-20-14-18-9-10-19(15-25(18)33-20)34-28-32-17-23(29)27(35-28)22-16-31-24-7-4-3-6-21(22)24/h3-4,6-7,9-10,14-17,31,33H,5,8,11-13H2,1-2H3,(H,30,37)(H,32,34,35)
• InChIKey: DHDLALHHZORTSM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 101.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide (CID 118417835) is N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)NCCc1cc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2[nH]1.

What is the InChIKey of N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide?

The InChIKey is DHDLALHHZORTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c1-36(2)13-5-8-26(37)30-12-11-20-14-18-9-10-19(15-25(18)33-20)34-28-32-17-23(29)27(35-28)22-16-31-24-7-4-3-6-21(22)24/h3-4,6-7,9-10,14-17,31,33H,5,8,11-13H2,1-2H3,(H,30,37)(H,32,34,35).

What are the key properties of N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide?

N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide has a molecular weight of 516.05 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 118417835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).