5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde

C28H18ClNO3 — CID 175053154

IUPAC5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde
SMILESCOc1ccc2ccc3oc(-c4ccccc4)c(-c4c(C=O)[nH]c5ccc(Cl)cc45)c3c2c1
InChIInChI=1S/C28H18ClNO3/c1-32-19-10-7-16-8-12-24-26(20(16)14-19)27(28(33-24)17-5-3-2-4-6-17)25-21-13-18(29)9-11-22(21)30-23(25)15-31/h2-15,30H,1H3
InChIKeyUTSGZFWZVVDCRP-UHFFFAOYSA-N
MW451.91 g/mol
LogP7.88
Rot. Bonds4

About 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde

5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde (PubChem CID 175053154) has the molecular formula C28H18ClNO3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde
PubChem CID175053154
Molecular FormulaC28H18ClNO3
Molecular Weight451.91 g/mol
Exact Mass451.10
IUPAC Name5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde
SMILESCOc1ccc2ccc3oc(-c4ccccc4)c(-c4c(C=O)[nH]c5ccc(Cl)cc45)c3c2c1
InChIInChI=1S/C28H18ClNO3/c1-32-19-10-7-16-8-12-24-26(20(16)14-19)27(28(33-24)17-5-3-2-4-6-17)25-21-13-18(29)9-11-22(21)30-23(25)15-31/h2-15,30H,1H3
InChIKeyUTSGZFWZVVDCRP-UHFFFAOYSA-N
XLogP7.88
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde?
The IUPAC name of 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde (CID 175053154) is 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde?
The canonical SMILES for 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde is COc1ccc2ccc3oc(-c4ccccc4)c(-c4c(C=O)[nH]c5ccc(Cl)cc45)c3c2c1.
What is the InChIKey of 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde?
The InChIKey is UTSGZFWZVVDCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClNO3/c1-32-19-10-7-16-8-12-24-26(20(16)14-19)27(28(33-24)17-5-3-2-4-6-17)25-21-13-18(29)9-11-22(21)30-23(25)15-31/h2-15,30H,1H3.
What are the key properties of 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde?
5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde has a molecular weight of 451.91 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(8-methoxy-2-phenylbenzo[e][1]benzofuran-1-yl)-1H-indole-2-carbaldehyde is sourced from PubChem (CID 175053154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).