N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane

C28H39ClN8O — CID 144622312

IUPACN-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N1CCN(CCC)CC1)Nc1cc(/C=C/C)[nH]n1.CC
InChIInChI=1S/C26H33ClN8O.C2H6/c1-4-6-19-16-24(33-32-19)31-23(28-3)17-25(35-14-12-34(11-5-2)13-15-35)30-18-36-22-8-7-21-20(26(22)27)9-10-29-21;1-2/h4,6-10,16-17,29H,3,5,11-15,18H2,1-2H3,(H2,31,32,33);1-2H3/b6-4+,23-17+,30-25+;
InChIKeyHXQYNIHGXYDHRF-OJFSKLAXSA-N
MW539.13 g/mol
LogP6.02
Rot. Bonds10

About N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane

N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane (PubChem CID 144622312) has the molecular formula C28H39ClN8O and a molecular weight of 539.13 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane
PubChem CID144622312
Molecular FormulaC28H39ClN8O
Molecular Weight539.13 g/mol
Exact Mass538.29
IUPAC NameN-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N1CCN(CCC)CC1)Nc1cc(/C=C/C)[nH]n1.CC
InChIInChI=1S/C26H33ClN8O.C2H6/c1-4-6-19-16-24(33-32-19)31-23(28-3)17-25(35-14-12-34(11-5-2)13-15-35)30-18-36-22-8-7-21-20(26(22)27)9-10-29-21;1-2/h4,6-10,16-17,29H,3,5,11-15,18H2,1-2H3,(H2,31,32,33);1-2H3/b6-4+,23-17+,30-25+;
InChIKeyHXQYNIHGXYDHRF-OJFSKLAXSA-N
XLogP6.02
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.13
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?
The IUPAC name of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane (CID 144622312) is N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane.
What is the SMILES notation for N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?
The canonical SMILES for N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane is C=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N1CCN(CCC)CC1)Nc1cc(/C=C/C)[nH]n1.CC.
What is the InChIKey of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?
The InChIKey is HXQYNIHGXYDHRF-OJFSKLAXSA-N. The full InChI is InChI=1S/C26H33ClN8O.C2H6/c1-4-6-19-16-24(33-32-19)31-23(28-3)17-25(35-14-12-34(11-5-2)13-15-35)30-18-36-22-8-7-21-20(26(22)27)9-10-29-21;1-2/h4,6-10,16-17,29H,3,5,11-15,18H2,1-2H3,(H2,31,32,33);1-2H3/b6-4+,23-17+,30-25+;.
What are the key properties of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?
N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane has a molecular weight of 539.13 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-propylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane is sourced from PubChem (CID 144622312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).