2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C27H30N4O2 — CID 122659434

IUPAC2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCCCC(c1cocn1)n1c2cc(C(C)(C)O)ccc2c2ncc(C3=C(C)CN=C3C)cc21
InChIInChI=1S/C27H30N4O2/c1-6-7-22(21-14-33-15-30-21)31-23-11-19(27(4,5)32)8-9-20(23)26-24(31)10-18(13-29-26)25-16(2)12-28-17(25)3/h8-11,13-15,22,32H,6-7,12H2,1-5H3
InChIKeyRWHSMMLQXASOHR-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.04
Rot. Bonds6

About 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659434) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122659434
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCCCC(c1cocn1)n1c2cc(C(C)(C)O)ccc2c2ncc(C3=C(C)CN=C3C)cc21
InChIInChI=1S/C27H30N4O2/c1-6-7-22(21-14-33-15-30-21)31-23-11-19(27(4,5)32)8-9-20(23)26-24(31)10-18(13-29-26)25-16(2)12-28-17(25)3/h8-11,13-15,22,32H,6-7,12H2,1-5H3
InChIKeyRWHSMMLQXASOHR-UHFFFAOYSA-N
XLogP6.04
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659434) is 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is CCCC(c1cocn1)n1c2cc(C(C)(C)O)ccc2c2ncc(C3=C(C)CN=C3C)cc21.
What is the InChIKey of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is RWHSMMLQXASOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-6-7-22(21-14-33-15-30-21)31-23-11-19(27(4,5)32)8-9-20(23)26-24(31)10-18(13-29-26)25-16(2)12-28-17(25)3/h8-11,13-15,22,32H,6-7,12H2,1-5H3.
What are the key properties of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 442.56 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[1-(1,3-oxazol-4-yl)butyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).