2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole

C25H21F2N5O — CID 59238980

IUPAC2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole
SMILESFc1ccc2[nH]c3c(OCCCCCn4cncn4)c4[nH]c5ccc(F)cc5c4cc3c2c1
InChIInChI=1S/C25H21F2N5O/c26-15-4-6-21-17(10-15)19-12-20-18-11-16(27)5-7-22(18)31-24(20)25(23(19)30-21)33-9-3-1-2-8-32-14-28-13-29-32/h4-7,10-14,30-31H,1-3,8-9H2
InChIKeyMVMIGEBEAVHLGV-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.07
Rot. Bonds7

About 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole

2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole (PubChem CID 59238980) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole.

Molecular Properties

Compound Name2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole
PubChem CID59238980
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole
SMILESFc1ccc2[nH]c3c(OCCCCCn4cncn4)c4[nH]c5ccc(F)cc5c4cc3c2c1
InChIInChI=1S/C25H21F2N5O/c26-15-4-6-21-17(10-15)19-12-20-18-11-16(27)5-7-22(18)31-24(20)25(23(19)30-21)33-9-3-1-2-8-32-14-28-13-29-32/h4-7,10-14,30-31H,1-3,8-9H2
InChIKeyMVMIGEBEAVHLGV-UHFFFAOYSA-N
XLogP6.07
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole?
The IUPAC name of 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole (CID 59238980) is 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole.
What is the SMILES notation for 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole?
The canonical SMILES for 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole is Fc1ccc2[nH]c3c(OCCCCCn4cncn4)c4[nH]c5ccc(F)cc5c4cc3c2c1.
What is the InChIKey of 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole?
The InChIKey is MVMIGEBEAVHLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c26-15-4-6-21-17(10-15)19-12-20-18-11-16(27)5-7-22(18)31-24(20)25(23(19)30-21)33-9-3-1-2-8-32-14-28-13-29-32/h4-7,10-14,30-31H,1-3,8-9H2.
What are the key properties of 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole?
2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole has a molecular weight of 445.47 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-difluoro-6-[5-(1,2,4-triazol-1-yl)pentoxy]-5,7-dihydroindolo[2,3-b]carbazole is sourced from PubChem (CID 59238980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).