3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde

C44H52Cl2N6O3 — CID 145364184

About 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde

3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde (PubChem CID 145364184) has the molecular formula C44H52Cl2N6O3 and a molecular weight of 783.84 g/mol. Its IUPAC name is 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde
• PubChem CID: 145364184
• Molecular Formula: C44H52Cl2N6O3
• Molecular Weight: 783.84 g/mol
• Exact Mass: 782.35
• IUPAC Name: 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde
• SMILES: CNC[C@@H](C)n1c(-c2cn(C)c3c2CC(C=O)C=C3)c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nc(CN4CCC(O)C4)nc3C)c21
• InChI: InChI=1S/C44H52Cl2N6O3/c1-25-17-32(18-26(2)42(25)46)55-16-8-9-33-34-11-12-37(45)41(40-28(4)48-39(49-29(40)5)23-51-15-14-31(54)21-51)44(34)52(27(3)20-47-6)43(33)36-22-50(7)38-13-10-30(24-53)19-35(36)38/h10-13,17-18,22,24,27,30-31,47,54H,8-9,14-16,19-21,23H2,1-7H3/t27-,30?,31?/m1/s1
• InChIKey: NOUCTTGRKDIINV-MRAVXTPNSA-N
• XLogP: 8.39
• TPSA: 97.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.84
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde?

The IUPAC name of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde (CID 145364184) is 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde.

What is the SMILES notation for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde?

The canonical SMILES for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde is CNC[C@@H](C)n1c(-c2cn(C)c3c2CC(C=O)C=C3)c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nc(CN4CCC(O)C4)nc3C)c21.

What is the InChIKey of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde?

The InChIKey is NOUCTTGRKDIINV-MRAVXTPNSA-N. The full InChI is InChI=1S/C44H52Cl2N6O3/c1-25-17-32(18-26(2)42(25)46)55-16-8-9-33-34-11-12-37(45)41(40-28(4)48-39(49-29(40)5)23-51-15-14-31(54)21-51)44(34)52(27(3)20-47-6)43(33)36-22-50(7)38-13-10-30(24-53)19-35(36)38/h10-13,17-18,22,24,27,30-31,47,54H,8-9,14-16,19-21,23H2,1-7H3/t27-,30?,31?/m1/s1.

What are the key properties of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde?

3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde has a molecular weight of 783.84 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde is sourced from PubChem (CID 145364184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).