4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C20H17N5O2 — CID 90395622

IUPAC4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cc[nH]c3)c12
InChIInChI=1S/C20H17N5O2/c1-10-17(11(2)27-25-10)14-6-15-13(7-16(14)26-3)18-19(12-4-5-21-8-12)22-9-23-20(18)24-15/h4-9,21H,1-3H3,(H,22,23,24)
InChIKeyMDVLHEHJZJGBJV-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.39
Rot. Bonds3

About 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395622) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395622
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cc[nH]c3)c12
InChIInChI=1S/C20H17N5O2/c1-10-17(11(2)27-25-10)14-6-15-13(7-16(14)26-3)18-19(12-4-5-21-8-12)22-9-23-20(18)24-15/h4-9,21H,1-3H3,(H,22,23,24)
InChIKeyMDVLHEHJZJGBJV-UHFFFAOYSA-N
XLogP4.39
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395622) is 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cc[nH]c3)c12.
What is the InChIKey of 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MDVLHEHJZJGBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-10-17(11(2)27-25-10)14-6-15-13(7-16(14)26-3)18-19(12-4-5-21-8-12)22-9-23-20(18)24-15/h4-9,21H,1-3H3,(H,22,23,24).
What are the key properties of 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 359.39 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-4-(1H-pyrrol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).