N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide

C34H41N5O2 — CID 98203307

About N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide

N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide (PubChem CID 98203307) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide
• PubChem CID: 98203307
• Molecular Formula: C34H41N5O2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.33
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2cccnc2)C(C)(C)C(=O)Nc2ccc(N(C)C)cc2)C1(C)C
• InChI: InChI=1S/C34H41N5O2/c1-22-30(26-12-8-9-13-28(26)36-22)31-27(33(31,2)3)19-29(40)39(21-23-11-10-18-35-20-23)34(4,5)32(41)37-24-14-16-25(17-15-24)38(6)7/h8-18,20,27,31,36H,19,21H2,1-7H3,(H,37,41)/t27-,31-/m0/s1
• InChIKey: JAUTUWBAGISHMH-DHIFEGFHSA-N
• XLogP: 6.51
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide (CID 98203307) is N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide.

What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide?

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide is Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2cccnc2)C(C)(C)C(=O)Nc2ccc(N(C)C)cc2)C1(C)C.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide?

The InChIKey is JAUTUWBAGISHMH-DHIFEGFHSA-N. The full InChI is InChI=1S/C34H41N5O2/c1-22-30(26-12-8-9-13-28(26)36-22)31-27(33(31,2)3)19-29(40)39(21-23-11-10-18-35-20-23)34(4,5)32(41)37-24-14-16-25(17-15-24)38(6)7/h8-18,20,27,31,36H,19,21H2,1-7H3,(H,37,41)/t27-,31-/m0/s1.

What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide?

N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide has a molecular weight of 551.74 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-2-methylpropanamide is sourced from PubChem (CID 98203307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).