propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate

C30H35N7O4 — CID 130208323

About propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate

propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate (PubChem CID 130208323) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
• PubChem CID: 130208323
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
• SMILES: Cc1cc(N(C)C[C@H]2CCCN2C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-n2ccc3ccccc32)n1
• InChI: InChI=1S/C30H35N7O4/c1-19(2)41-29(38)23-17-31-30(33-28(23)36-14-12-21-9-6-7-11-25(21)36)32-24-16-27(37(39)40)26(15-20(24)3)35(5)18-22-10-8-13-34(22)4/h6-7,9,11-12,14-17,19,22H,8,10,13,18H2,1-5H3,(H,31,32,33)/t22-/m1/s1
• InChIKey: KSHMMSLHJLJJLB-JOCHJYFZSA-N
• XLogP: 5.48
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate (CID 130208323) is propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate is Cc1cc(N(C)C[C@H]2CCCN2C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-n2ccc3ccccc32)n1.

What is the InChIKey of propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

The InChIKey is KSHMMSLHJLJJLB-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-19(2)41-29(38)23-17-31-30(33-28(23)36-14-12-21-9-6-7-11-25(21)36)32-24-16-27(37(39)40)26(15-20(24)3)35(5)18-22-10-8-13-34(22)4/h6-7,9,11-12,14-17,19,22H,8,10,13,18H2,1-5H3,(H,31,32,33)/t22-/m1/s1.

What are the key properties of propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 130208323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).