2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde

C27H23FN4O3 — CID 175115257

IUPAC2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2nc(-c3cc4ccc(Oc5ccc(F)nc5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C27H23FN4O3/c1-31-26-21(9-17(15-33)10-24(26)34-2)30-27(31)23-11-18-5-6-19(35-20-7-8-25(28)29-13-20)12-22(18)32(23)14-16-3-4-16/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeyBJSNLRINIPBWHW-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.75
Rot. Bonds7

About 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde

2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde (PubChem CID 175115257) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde
PubChem CID175115257
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2nc(-c3cc4ccc(Oc5ccc(F)nc5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C27H23FN4O3/c1-31-26-21(9-17(15-33)10-24(26)34-2)30-27(31)23-11-18-5-6-19(35-20-7-8-25(28)29-13-20)12-22(18)32(23)14-16-3-4-16/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeyBJSNLRINIPBWHW-UHFFFAOYSA-N
XLogP5.75
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
The IUPAC name of 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde (CID 175115257) is 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde is COc1cc(C=O)cc2nc(-c3cc4ccc(Oc5ccc(F)nc5)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
The InChIKey is BJSNLRINIPBWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-31-26-21(9-17(15-33)10-24(26)34-2)30-27(31)23-11-18-5-6-19(35-20-7-8-25(28)29-13-20)12-22(18)32(23)14-16-3-4-16/h5-13,15-16H,3-4,14H2,1-2H3.
What are the key properties of 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde has a molecular weight of 470.50 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 175115257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).