7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

C30H30ClN5O5 — CID 145118004

About 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (PubChem CID 145118004) has the molecular formula C30H30ClN5O5 and a molecular weight of 576.05 g/mol. Its IUPAC name is 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• PubChem CID: 145118004
• Molecular Formula: C30H30ClN5O5
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.19
• IUPAC Name: 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• SMILES: N/C=C\C=C(/N)Oc1ccc2c(C(=O)COc3cc4ccc(Cl)cc4cc3C(N)=O)cn(CCN3CC(O)C3)c2c1
• InChI: InChI=1S/C30H30ClN5O5/c31-20-4-3-18-12-28(24(30(34)39)11-19(18)10-20)40-17-27(38)25-16-36(9-8-35-14-21(37)15-35)26-13-22(5-6-23(25)26)41-29(33)2-1-7-32/h1-7,10-13,16,21,37H,8-9,14-15,17,32-33H2,(H2,34,39)/b7-1-,29-2+
• InChIKey: PCQORNIZEXUVEA-MUYKNUGQSA-N
• XLogP: 3.14
• TPSA: 159.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The IUPAC name of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (CID 145118004) is 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

What is the SMILES notation for 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The canonical SMILES for 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is N/C=C\C=C(/N)Oc1ccc2c(C(=O)COc3cc4ccc(Cl)cc4cc3C(N)=O)cn(CCN3CC(O)C3)c2c1.

What is the InChIKey of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The InChIKey is PCQORNIZEXUVEA-MUYKNUGQSA-N. The full InChI is InChI=1S/C30H30ClN5O5/c31-20-4-3-18-12-28(24(30(34)39)11-19(18)10-20)40-17-27(38)25-16-36(9-8-35-14-21(37)15-35)26-13-22(5-6-23(25)26)41-29(33)2-1-7-32/h1-7,10-13,16,21,37H,8-9,14-15,17,32-33H2,(H2,34,39)/b7-1-,29-2+.

What are the key properties of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide has a molecular weight of 576.05 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 145118004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).