3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol

C18H15N3O — CID 53318230

IUPAC3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol
SMILESOc1cccc(CNc2cc3c(cn2)[nH]c2ccccc23)c1
InChIInChI=1S/C18H15N3O/c22-13-5-3-4-12(8-13)10-19-18-9-15-14-6-1-2-7-16(14)21-17(15)11-20-18/h1-9,11,21-22H,10H2,(H,19,20)
InChIKeyVICJNHXPNRVKAO-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.03
Rot. Bonds3

About 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol

3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol (PubChem CID 53318230) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol
PubChem CID53318230
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol
SMILESOc1cccc(CNc2cc3c(cn2)[nH]c2ccccc23)c1
InChIInChI=1S/C18H15N3O/c22-13-5-3-4-12(8-13)10-19-18-9-15-14-6-1-2-7-16(14)21-17(15)11-20-18/h1-9,11,21-22H,10H2,(H,19,20)
InChIKeyVICJNHXPNRVKAO-UHFFFAOYSA-N
XLogP4.03
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol?
The IUPAC name of 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol (CID 53318230) is 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol.
What is the SMILES notation for 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol?
The canonical SMILES for 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol is Oc1cccc(CNc2cc3c(cn2)[nH]c2ccccc23)c1.
What is the InChIKey of 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol?
The InChIKey is VICJNHXPNRVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c22-13-5-3-4-12(8-13)10-19-18-9-15-14-6-1-2-7-16(14)21-17(15)11-20-18/h1-9,11,21-22H,10H2,(H,19,20).
What are the key properties of 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol?
3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol has a molecular weight of 289.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenol is sourced from PubChem (CID 53318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).