2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene

C31H41N5O3 — CID 144877531

IUPAC2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
SMILESCCO/C(N)=C(\c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1
InChIInChI=1S/C25H35N5O3.C6H6/c1-5-33-24(26)23(29(4)27)17-12-21-22(28-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16;1-2-4-6-5-3-1/h6-7,12-14,16,31H,5,8-11,15,26-27H2,1-4H3;1-6H/b24-23+;
InChIKeyLLJUXLMLFVGWJS-XMXXDQCKSA-N
MW531.70 g/mol
LogP4.96
Rot. Bonds7

About 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene

2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene (PubChem CID 144877531) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene.

Molecular Properties

Compound Name2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
PubChem CID144877531
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Name2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
SMILESCCO/C(N)=C(\c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1
InChIInChI=1S/C25H35N5O3.C6H6/c1-5-33-24(26)23(29(4)27)17-12-21-22(28-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16;1-2-4-6-5-3-1/h6-7,12-14,16,31H,5,8-11,15,26-27H2,1-4H3;1-6H/b24-23+;
InChIKeyLLJUXLMLFVGWJS-XMXXDQCKSA-N
XLogP4.96
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?
The IUPAC name of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene (CID 144877531) is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene.
What is the SMILES notation for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?
The canonical SMILES for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene is CCO/C(N)=C(\c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1.
What is the InChIKey of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?
The InChIKey is LLJUXLMLFVGWJS-XMXXDQCKSA-N. The full InChI is InChI=1S/C25H35N5O3.C6H6/c1-5-33-24(26)23(29(4)27)17-12-21-22(28-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16;1-2-4-6-5-3-1/h6-7,12-14,16,31H,5,8-11,15,26-27H2,1-4H3;1-6H/b24-23+;.
What are the key properties of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene has a molecular weight of 531.70 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene is sourced from PubChem (CID 144877531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).