(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane

C33H48N8O3 — CID 145187501

IUPAC(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane
SMILESCC.CO/C(N)=C(\c1ccc2c3ncc(/C(=C(/N)OC)N(C)N)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1
InChIInChI=1S/C25H36N8O3.C6H6.C2H6/c1-31(28)22(24(26)34-3)16-5-6-18-19(11-16)33(14-15-7-9-36-10-8-15)20-12-17(13-30-21(18)20)23(32(2)29)25(27)35-4;1-2-4-6-5-3-1;1-2/h5-6,11-13,15H,7-10,14,26-29H2,1-4H3;1-6H;1-2H3/b24-22+,25-23+;;
InChIKeyAVOQWPOVHGRYAA-WUROJHRBSA-N
MW604.80 g/mol
LogP4.40
Rot. Bonds8

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

(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane (PubChem CID 145187501) has the molecular formula C33H48N8O3 and a molecular weight of 604.80 g/mol. Its IUPAC name is (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane.

Molecular Properties

Compound Name(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane
PubChem CID145187501
Molecular FormulaC33H48N8O3
Molecular Weight604.80 g/mol
Exact Mass604.38
IUPAC Name(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane
SMILESCC.CO/C(N)=C(\c1ccc2c3ncc(/C(=C(/N)OC)N(C)N)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1
InChIInChI=1S/C25H36N8O3.C6H6.C2H6/c1-31(28)22(24(26)34-3)16-5-6-18-19(11-16)33(14-15-7-9-36-10-8-15)20-12-17(13-30-21(18)20)23(32(2)29)25(27)35-4;1-2-4-6-5-3-1;1-2/h5-6,11-13,15H,7-10,14,26-29H2,1-4H3;1-6H;1-2H3/b24-22+,25-23+;;
InChIKeyAVOQWPOVHGRYAA-WUROJHRBSA-N
XLogP4.40
TPSA156.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane?
The IUPAC name of (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane (CID 145187501) is (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane.
What is the SMILES notation for (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane?
The canonical SMILES for (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane is CC.CO/C(N)=C(\c1ccc2c3ncc(/C(=C(/N)OC)N(C)N)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1.
What is the InChIKey of (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane?
The InChIKey is AVOQWPOVHGRYAA-WUROJHRBSA-N. The full InChI is InChI=1S/C25H36N8O3.C6H6.C2H6/c1-31(28)22(24(26)34-3)16-5-6-18-19(11-16)33(14-15-7-9-36-10-8-15)20-12-17(13-30-21(18)20)23(32(2)29)25(27)35-4;1-2-4-6-5-3-1;1-2/h5-6,11-13,15H,7-10,14,26-29H2,1-4H3;1-6H;1-2H3/b24-22+,25-23+;;.
What are the key properties of (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane?
(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane has a molecular weight of 604.80 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane is sourced from PubChem (CID 145187501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).