2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine

C27H39N5O — CID 71176666

IUPAC2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine
SMILESCCCCCn1c(-c2ccc(NN)cc2)c(N)c2ccc(OCCCCN3CCCC3)cc21
InChIInChI=1S/C27H39N5O/c1-2-3-4-18-32-25-20-23(33-19-8-7-17-31-15-5-6-16-31)13-14-24(25)26(28)27(32)21-9-11-22(30-29)12-10-21/h9-14,20,30H,2-8,15-19,28-29H2,1H3
InChIKeyXJWNKXZOWYUNIF-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.62
Rot. Bonds12

About 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine

2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine (PubChem CID 71176666) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine.

Molecular Properties

Compound Name2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine
PubChem CID71176666
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine
SMILESCCCCCn1c(-c2ccc(NN)cc2)c(N)c2ccc(OCCCCN3CCCC3)cc21
InChIInChI=1S/C27H39N5O/c1-2-3-4-18-32-25-20-23(33-19-8-7-17-31-15-5-6-16-31)13-14-24(25)26(28)27(32)21-9-11-22(30-29)12-10-21/h9-14,20,30H,2-8,15-19,28-29H2,1H3
InChIKeyXJWNKXZOWYUNIF-UHFFFAOYSA-N
XLogP5.62
TPSA81.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine?
The IUPAC name of 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine (CID 71176666) is 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine.
What is the SMILES notation for 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine?
The canonical SMILES for 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine is CCCCCn1c(-c2ccc(NN)cc2)c(N)c2ccc(OCCCCN3CCCC3)cc21.
What is the InChIKey of 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine?
The InChIKey is XJWNKXZOWYUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O/c1-2-3-4-18-32-25-20-23(33-19-8-7-17-31-15-5-6-16-31)13-14-24(25)26(28)27(32)21-9-11-22(30-29)12-10-21/h9-14,20,30H,2-8,15-19,28-29H2,1H3.
What are the key properties of 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine?
2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine has a molecular weight of 449.64 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydrazinylphenyl)-1-pentyl-6-(4-pyrrolidin-1-ylbutoxy)indol-3-amine is sourced from PubChem (CID 71176666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).