1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde

C47H55Cl2N5O3 — CID 145363889

About 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde

1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde (PubChem CID 145363889) has the molecular formula C47H55Cl2N5O3 and a molecular weight of 808.89 g/mol. Its IUPAC name is 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde.

Molecular Properties

• Compound Name: 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde
• PubChem CID: 145363889
• Molecular Formula: C47H55Cl2N5O3
• Molecular Weight: 808.89 g/mol
• Exact Mass: 807.37
• IUPAC Name: 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde
• SMILES: C=O.CNC[C@@H](C)Nc1c(C(CCCOc2cc(C)c(Cl)c(C)c2)Cc2cccc3cc(C(C)=O)n(Cc4ccccc4)c23)ccc(Cl)c1-c1c(C)nn(C)c1C
• InChI: InChI=1S/C46H53Cl2N5O2.CH2O/c1-28-22-38(23-29(2)44(28)48)55-21-13-18-35(24-36-16-12-17-37-25-41(33(6)54)53(46(36)37)27-34-14-10-9-11-15-34)39-19-20-40(47)43(45(39)50-30(3)26-49-7)42-31(4)51-52(8)32(42)5;1-2/h9-12,14-17,19-20,22-23,25,30,35,49-50H,13,18,21,24,26-27H2,1-8H3;1H2/t30-,35?;/m1./s1
• InChIKey: YLUTUIOZELDYMY-CDNAVYIPSA-N
• XLogP: 10.85
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.89
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde?

The IUPAC name of 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde (CID 145363889) is 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde.

What is the SMILES notation for 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde?

The canonical SMILES for 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde is C=O.CNC[C@@H](C)Nc1c(C(CCCOc2cc(C)c(Cl)c(C)c2)Cc2cccc3cc(C(C)=O)n(Cc4ccccc4)c23)ccc(Cl)c1-c1c(C)nn(C)c1C.

What is the InChIKey of 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde?

The InChIKey is YLUTUIOZELDYMY-CDNAVYIPSA-N. The full InChI is InChI=1S/C46H53Cl2N5O2.CH2O/c1-28-22-38(23-29(2)44(28)48)55-21-13-18-35(24-36-16-12-17-37-25-41(33(6)54)53(46(36)37)27-34-14-10-9-11-15-34)39-19-20-40(47)43(45(39)50-30(3)26-49-7)42-31(4)51-52(8)32(42)5;1-2/h9-12,14-17,19-20,22-23,25,30,35,49-50H,13,18,21,24,26-27H2,1-8H3;1H2/t30-,35?;/m1./s1.

What are the key properties of 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde?

1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde has a molecular weight of 808.89 g/mol, XLogP of 10.85, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde is sourced from PubChem (CID 145363889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).