6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde

C28H31FN6O2S — CID 170604224

IUPAC6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1cccc2cc(-c3nc4cc(C=O)c(CCN(C)CC(N)CF)cc4n3C)n(Cc3ccns3)c12
InChIInChI=1S/C28H31FN6O2S/c1-33(15-21(30)14-29)10-8-18-12-24-23(11-20(18)17-36)32-28(34(24)2)25-13-19-5-4-6-26(37-3)27(19)35(25)16-22-7-9-31-38-22/h4-7,9,11-13,17,21H,8,10,14-16,30H2,1-3H3
InChIKeyDIYAJDGLDNHYCR-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.29
Rot. Bonds11

About 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde

6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde (PubChem CID 170604224) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde
PubChem CID170604224
Molecular FormulaC28H31FN6O2S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC Name6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1cccc2cc(-c3nc4cc(C=O)c(CCN(C)CC(N)CF)cc4n3C)n(Cc3ccns3)c12
InChIInChI=1S/C28H31FN6O2S/c1-33(15-21(30)14-29)10-8-18-12-24-23(11-20(18)17-36)32-28(34(24)2)25-13-19-5-4-6-26(37-3)27(19)35(25)16-22-7-9-31-38-22/h4-7,9,11-13,17,21H,8,10,14-16,30H2,1-3H3
InChIKeyDIYAJDGLDNHYCR-UHFFFAOYSA-N
XLogP4.29
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
The IUPAC name of 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde (CID 170604224) is 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde is COc1cccc2cc(-c3nc4cc(C=O)c(CCN(C)CC(N)CF)cc4n3C)n(Cc3ccns3)c12.
What is the InChIKey of 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
The InChIKey is DIYAJDGLDNHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-33(15-21(30)14-29)10-8-18-12-24-23(11-20(18)17-36)32-28(34(24)2)25-13-19-5-4-6-26(37-3)27(19)35(25)16-22-7-9-31-38-22/h4-7,9,11-13,17,21H,8,10,14-16,30H2,1-3H3.
What are the key properties of 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde has a molecular weight of 534.66 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 170604224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).