3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

C30H30FN9O — CID 138374947

IUPAC3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H30FN9O/c1-17-28(38(3)36-34-17)20-7-8-22-24(14-20)40(25-15-21(16-33-26(22)25)29-18(2)35-37-39(29)4)30(19-9-12-41-13-10-19)27-23(31)6-5-11-32-27/h5-8,11,14-16,19,30H,9-10,12-13H2,1-4H3
InChIKeyZXBNXJZSTOXWGH-UHFFFAOYSA-N
MW551.63 g/mol
LogP4.95
Rot. Bonds5

About 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (PubChem CID 138374947) has the molecular formula C30H30FN9O and a molecular weight of 551.63 g/mol. Its IUPAC name is 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
PubChem CID138374947
Molecular FormulaC30H30FN9O
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Name3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H30FN9O/c1-17-28(38(3)36-34-17)20-7-8-22-24(14-20)40(25-15-21(16-33-26(22)25)29-18(2)35-37-39(29)4)30(19-9-12-41-13-10-19)27-23(31)6-5-11-32-27/h5-8,11,14-16,19,30H,9-10,12-13H2,1-4H3
InChIKeyZXBNXJZSTOXWGH-UHFFFAOYSA-N
XLogP4.95
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (CID 138374947) is 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The InChIKey is ZXBNXJZSTOXWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O/c1-17-28(38(3)36-34-17)20-7-8-22-24(14-20)40(25-15-21(16-33-26(22)25)29-18(2)35-37-39(29)4)30(19-9-12-41-13-10-19)27-23(31)6-5-11-32-27/h5-8,11,14-16,19,30H,9-10,12-13H2,1-4H3.
What are the key properties of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole has a molecular weight of 551.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 138374947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).