methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate

C31H25NO2 — CID 122373149

IUPACmethyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate
SMILESC#CCC1(CC#C)Cc2cc(-c3ccccc3)c(-n3cc(C(=O)OC)c4ccccc43)cc2C1
InChIInChI=1S/C31H25NO2/c1-4-15-31(16-5-2)19-23-17-26(22-11-7-6-8-12-22)29(18-24(23)20-31)32-21-27(30(33)34-3)25-13-9-10-14-28(25)32/h1-2,6-14,17-18,21H,15-16,19-20H2,3H3
InChIKeyFDOSNMVQACEDDT-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.22
Rot. Bonds5

About methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate

methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate (PubChem CID 122373149) has the molecular formula C31H25NO2 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate
PubChem CID122373149
Molecular FormulaC31H25NO2
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Namemethyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate
SMILESC#CCC1(CC#C)Cc2cc(-c3ccccc3)c(-n3cc(C(=O)OC)c4ccccc43)cc2C1
InChIInChI=1S/C31H25NO2/c1-4-15-31(16-5-2)19-23-17-26(22-11-7-6-8-12-22)29(18-24(23)20-31)32-21-27(30(33)34-3)25-13-9-10-14-28(25)32/h1-2,6-14,17-18,21H,15-16,19-20H2,3H3
InChIKeyFDOSNMVQACEDDT-UHFFFAOYSA-N
XLogP6.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate?
The IUPAC name of methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate (CID 122373149) is methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate is C#CCC1(CC#C)Cc2cc(-c3ccccc3)c(-n3cc(C(=O)OC)c4ccccc43)cc2C1.
What is the InChIKey of methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate?
The InChIKey is FDOSNMVQACEDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO2/c1-4-15-31(16-5-2)19-23-17-26(22-11-7-6-8-12-22)29(18-24(23)20-31)32-21-27(30(33)34-3)25-13-9-10-14-28(25)32/h1-2,6-14,17-18,21H,15-16,19-20H2,3H3.
What are the key properties of methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate?
methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate is sourced from PubChem (CID 122373149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).