(2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

C27H33Cl2N3O2 — CID 44533188

IUPAC(2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33Cl2N3O2/c1-34-25(5-2-4-21-11-20-12-22(28)23(29)13-24(20)32-21)26(33)30-6-3-7-31-27-14-17-8-18(15-27)10-19(9-17)16-27/h2,4-5,11-13,17-19,31-32H,3,6-10,14-16H2,1H3,(H,30,33)/b4-2+,25-5-
InChIKeyYUBQFPLKPBQTRE-FWPKSBLBSA-N
MW502.49 g/mol
LogP6.08
Rot. Bonds9

About (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

(2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 44533188) has the molecular formula C27H33Cl2N3O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
PubChem CID44533188
Molecular FormulaC27H33Cl2N3O2
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC Name(2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33Cl2N3O2/c1-34-25(5-2-4-21-11-20-12-22(28)23(29)13-24(20)32-21)26(33)30-6-3-7-31-27-14-17-8-18(15-27)10-19(9-17)16-27/h2,4-5,11-13,17-19,31-32H,3,6-10,14-16H2,1H3,(H,30,33)/b4-2+,25-5-
InChIKeyYUBQFPLKPBQTRE-FWPKSBLBSA-N
XLogP6.08
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 44533188) is (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The InChIKey is YUBQFPLKPBQTRE-FWPKSBLBSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2/c1-34-25(5-2-4-21-11-20-12-22(28)23(29)13-24(20)32-21)26(33)30-6-3-7-31-27-14-17-8-18(15-27)10-19(9-17)16-27/h2,4-5,11-13,17-19,31-32H,3,6-10,14-16H2,1H3,(H,30,33)/b4-2+,25-5-.
What are the key properties of (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
(2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 502.49 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44533188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).