[7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate

C42H35NO4 — CID 130275542

IUPAC[7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)n(Cc3cccc(-c4ccccc4)c3)c12
InChIInChI=1S/C42H35NO4/c1-29-13-5-7-20-34(29)36-22-11-23-37-38(24-12-26-46-39-25-10-18-32-17-6-8-21-35(32)39)41(47-42(44)45)43(40(36)37)28-30-14-9-19-33(27-30)31-15-3-2-4-16-31/h2-11,13-23,25,27H,12,24,26,28H2,1H3,(H,44,45)
InChIKeyCPGGEYBDUCNKIX-UHFFFAOYSA-N
MW617.75 g/mol
LogP10.55
Rot. Bonds10

About [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate

[7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate (PubChem CID 130275542) has the molecular formula C42H35NO4 and a molecular weight of 617.75 g/mol. Its IUPAC name is [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate
PubChem CID130275542
Molecular FormulaC42H35NO4
Molecular Weight617.75 g/mol
Exact Mass617.26
IUPAC Name[7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)n(Cc3cccc(-c4ccccc4)c3)c12
InChIInChI=1S/C42H35NO4/c1-29-13-5-7-20-34(29)36-22-11-23-37-38(24-12-26-46-39-25-10-18-32-17-6-8-21-35(32)39)41(47-42(44)45)43(40(36)37)28-30-14-9-19-33(27-30)31-15-3-2-4-16-31/h2-11,13-23,25,27H,12,24,26,28H2,1H3,(H,44,45)
InChIKeyCPGGEYBDUCNKIX-UHFFFAOYSA-N
XLogP10.55
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate (CID 130275542) is [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)n(Cc3cccc(-c4ccccc4)c3)c12.
What is the InChIKey of [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate?
The InChIKey is CPGGEYBDUCNKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35NO4/c1-29-13-5-7-20-34(29)36-22-11-23-37-38(24-12-26-46-39-25-10-18-32-17-6-8-21-35(32)39)41(47-42(44)45)43(40(36)37)28-30-14-9-19-33(27-30)31-15-3-2-4-16-31/h2-11,13-23,25,27H,12,24,26,28H2,1H3,(H,44,45).
What are the key properties of [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate?
[7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate has a molecular weight of 617.75 g/mol, XLogP of 10.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130275542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).