(1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate

C30H37ClN4O4 — CID 143535794

About (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate

(1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate (PubChem CID 143535794) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate.

Molecular Properties

• Compound Name: (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate
• PubChem CID: 143535794
• Molecular Formula: C30H37ClN4O4
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.25
• IUPAC Name: (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate
• SMILES: C=N/C=C\C(=C/C)NCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C)cc1.COCCOC=O
• InChI: InChI=1S/C26H29ClN4O.C4H8O3/c1-4-20(11-13-28-2)29-14-16-32-21-8-5-18(6-9-21)26-25-22(12-15-31(26)3)23-17-19(27)7-10-24(23)30-25;1-6-2-3-7-4-5/h4-11,13,17,26,29-30H,2,12,14-16H2,1,3H3;4H,2-3H2,1H3/b13-11-,20-4+
• InChIKey: SNYYRONAAQYWHZ-RRMJDNQMSA-N
• XLogP: 5.29
• TPSA: 88.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate?

The IUPAC name of (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate (CID 143535794) is (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate.

What is the SMILES notation for (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate?

The canonical SMILES for (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate is C=N/C=C\C(=C/C)NCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C)cc1.COCCOC=O.

What is the InChIKey of (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate?

The InChIKey is SNYYRONAAQYWHZ-RRMJDNQMSA-N. The full InChI is InChI=1S/C26H29ClN4O.C4H8O3/c1-4-20(11-13-28-2)29-14-16-32-21-8-5-18(6-9-21)26-25-22(12-15-31(26)3)23-17-19(27)7-10-24(23)30-25;1-6-2-3-7-4-5/h4-11,13,17,26,29-30H,2,12,14-16H2,1,3H3;4H,2-3H2,1H3/b13-11-,20-4+;.

What are the key properties of (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate?

(1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate has a molecular weight of 553.10 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-N-[2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]-1-(methylideneamino)penta-1,3-dien-3-amine;2-methoxyethyl formate is sourced from PubChem (CID 143535794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).