1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol

C26H29N3O3S — CID 143656970

IUPAC1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol
SMILESCc1cnc2[nH]c3c(OCC(O)CN(C)C)ccc(-c4cccc(S(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C26H29N3O3S/c1-16-11-22-24-21(17-5-4-6-20(12-17)33(31)19-7-8-19)9-10-23(25(24)28-26(22)27-13-16)32-15-18(30)14-29(2)3/h4-6,9-13,18-19,30H,7-8,14-15H2,1-3H3,(H,27,28)
InChIKeyRMMDGVHBSOEBHI-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.26
Rot. Bonds8

About 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol

1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol (PubChem CID 143656970) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol
PubChem CID143656970
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol
SMILESCc1cnc2[nH]c3c(OCC(O)CN(C)C)ccc(-c4cccc(S(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C26H29N3O3S/c1-16-11-22-24-21(17-5-4-6-20(12-17)33(31)19-7-8-19)9-10-23(25(24)28-26(22)27-13-16)32-15-18(30)14-29(2)3/h4-6,9-13,18-19,30H,7-8,14-15H2,1-3H3,(H,27,28)
InChIKeyRMMDGVHBSOEBHI-UHFFFAOYSA-N
XLogP4.26
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol (CID 143656970) is 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol is Cc1cnc2[nH]c3c(OCC(O)CN(C)C)ccc(-c4cccc(S(=O)C5CC5)c4)c3c2c1.
What is the InChIKey of 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is RMMDGVHBSOEBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-16-11-22-24-21(17-5-4-6-20(12-17)33(31)19-7-8-19)9-10-23(25(24)28-26(22)27-13-16)32-15-18(30)14-29(2)3/h4-6,9-13,18-19,30H,7-8,14-15H2,1-3H3,(H,27,28).
What are the key properties of 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol?
1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 463.60 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 143656970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).