3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid

C27H21NO3 — CID 68521115

IUPAC3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)c(C(=O)C1(c3ccccc3)CC1)cn2-c1ccccc1
InChIInChI=1S/C27H21NO3/c29-25(30)14-12-19-11-13-24-22(17-19)23(18-28(24)21-9-5-2-6-10-21)26(31)27(15-16-27)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,29,30)
InChIKeyDULSRUYHKCJXKG-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.64
Rot. Bonds6

About 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid

3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid (PubChem CID 68521115) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid
PubChem CID68521115
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)c(C(=O)C1(c3ccccc3)CC1)cn2-c1ccccc1
InChIInChI=1S/C27H21NO3/c29-25(30)14-12-19-11-13-24-22(17-19)23(18-28(24)21-9-5-2-6-10-21)26(31)27(15-16-27)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,29,30)
InChIKeyDULSRUYHKCJXKG-UHFFFAOYSA-N
XLogP5.64
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid (CID 68521115) is 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)c(C(=O)C1(c3ccccc3)CC1)cn2-c1ccccc1.
What is the InChIKey of 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid?
The InChIKey is DULSRUYHKCJXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c29-25(30)14-12-19-11-13-24-22(17-19)23(18-28(24)21-9-5-2-6-10-21)26(31)27(15-16-27)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,29,30).
What are the key properties of 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid?
3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid has a molecular weight of 407.47 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 68521115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).