3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine

C23H20N4O — CID 71455249

IUPAC3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine
SMILESc1ccc(CNc2cc3c(cn2)[nH]c2ccc(NCc4ccco4)cc23)cc1
InChIInChI=1S/C23H20N4O/c1-2-5-16(6-3-1)13-25-23-12-20-19-11-17(24-14-18-7-4-10-28-18)8-9-21(19)27-22(20)15-26-23/h1-12,15,24,27H,13-14H2,(H,25,26)
InChIKeyBZLSEKAUJTUFFB-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.53
Rot. Bonds6

About 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine

3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine (PubChem CID 71455249) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine.

Molecular Properties

Compound Name3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine
PubChem CID71455249
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine
SMILESc1ccc(CNc2cc3c(cn2)[nH]c2ccc(NCc4ccco4)cc23)cc1
InChIInChI=1S/C23H20N4O/c1-2-5-16(6-3-1)13-25-23-12-20-19-11-17(24-14-18-7-4-10-28-18)8-9-21(19)27-22(20)15-26-23/h1-12,15,24,27H,13-14H2,(H,25,26)
InChIKeyBZLSEKAUJTUFFB-UHFFFAOYSA-N
XLogP5.53
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine?
The IUPAC name of 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine (CID 71455249) is 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine.
What is the SMILES notation for 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine?
The canonical SMILES for 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine is c1ccc(CNc2cc3c(cn2)[nH]c2ccc(NCc4ccco4)cc23)cc1.
What is the InChIKey of 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine?
The InChIKey is BZLSEKAUJTUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c1-2-5-16(6-3-1)13-25-23-12-20-19-11-17(24-14-18-7-4-10-28-18)8-9-21(19)27-22(20)15-26-23/h1-12,15,24,27H,13-14H2,(H,25,26).
What are the key properties of 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine?
3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine has a molecular weight of 368.44 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-6-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3,6-diamine is sourced from PubChem (CID 71455249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).