1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol

C18H23N3O2 — CID 3071292

IUPAC1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol
SMILESCCC(C)NCC(O)COc1cncc2[nH]c3ccccc3c12
InChIInChI=1S/C18H23N3O2/c1-3-12(2)20-8-13(22)11-23-17-10-19-9-16-18(17)14-6-4-5-7-15(14)21-16/h4-7,9-10,12-13,20-22H,3,8,11H2,1-2H3
InChIKeyQLOXFEQUQGTNFR-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.84
Rot. Bonds7

About 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol

1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol (PubChem CID 3071292) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol
PubChem CID3071292
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol
SMILESCCC(C)NCC(O)COc1cncc2[nH]c3ccccc3c12
InChIInChI=1S/C18H23N3O2/c1-3-12(2)20-8-13(22)11-23-17-10-19-9-16-18(17)14-6-4-5-7-15(14)21-16/h4-7,9-10,12-13,20-22H,3,8,11H2,1-2H3
InChIKeyQLOXFEQUQGTNFR-UHFFFAOYSA-N
XLogP2.84
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol?
The IUPAC name of 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol (CID 3071292) is 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol.
What is the SMILES notation for 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol?
The canonical SMILES for 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol is CCC(C)NCC(O)COc1cncc2[nH]c3ccccc3c12.
What is the InChIKey of 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol?
The InChIKey is QLOXFEQUQGTNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-12(2)20-8-13(22)11-23-17-10-19-9-16-18(17)14-6-4-5-7-15(14)21-16/h4-7,9-10,12-13,20-22H,3,8,11H2,1-2H3.
What are the key properties of 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol?
1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol has a molecular weight of 313.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-3-(9H-pyrido[3,4-b]indol-4-yloxy)propan-2-ol is sourced from PubChem (CID 3071292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).